2-(3-benzyl-4-oxo-2-thioxo-1,3-thiazolidin-5-yl)-2H-1,4-benzothiazin-3(4H)-one 54255-31-1 CAS NO.54255-31-1

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Product Details

Keywords

9-(3-benzyl-4-oxo-2-sulfanylidene-thiazolidin-5-yl)-10-thia-7-azabicyclo[4.4.0]deca-1,3,5-trien-8-on
2-(3-benzyl-4-oxo-2-thioxo-1,3-thiazolidin-5-yl)-2H-1,4-benzothiazin-3(4H)-one
54255-31-1

Quick Details

ProName: 2-(3-benzyl-4-oxo-2-thioxo-1,3-thiazol...
CasNo: 54255-31-1
Molecular Formula: C18H14N2O2S3
Appearance: Solid
Application: Organic Chemicals
DeliveryTime: as client's demand quantity
PackAge: as requested
Port: SHANGHAI
ProductionCapacity: 100 Kilogram/Month
Purity: 99%
Storage: Room Temperature
Transportation: as requested
LimitNum: 1 Gram
Heavy metal: N/A
Grade: Industrial Grade

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Details

【Name】
2-(3-benzyl-4-oxo-2-thioxo-1,3-thiazolidin-5-yl)-2H-1,4-benzothiazin-3(4H)-one
【Iupac name】
2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-4H-1,
4-benzothiazin-3-one
【CAS Registry number】
54255-31-1
【Synonyms】
NSC303751
AC1L711Q
NSC-303751
2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-4H-1,4-benzothiazin-3-one
54255-31-1
【Molecular Formula】
C18H14N2O2S3 (Products with the same molecular formula)
【Molecular Weight】
386.511
【Inchi】
InChI=1/C18H14N2O2S3/c21-16-14(24-13-9-5-4-8-12(13)19-16)15-17(22)20(18(23)25-15)10-11-6-2-1-3-7-11/h1-9,14-15H,10H2,(H,19,21)
【Canonical SMILES】
C1=CC=C(C=C1)CN2C(=O)C(SC2=S)C3C(=O)NC4=CC=CC=C4S3
Chemical and Physical Properties
【Density】
1.53g/cm3
【Boiling Point】
°Cat760mmHg
【Refractive Index】
1.78
【Flash Point】
°C
【Computed Properties】
Molecular Weight:386.51096 [g/mol]
Molecular Formula:C18H14N2O2S3
XLogP3-AA:3.6
H-Bond Donor:1
H-Bond Acceptor:5
Rotatable Bond Count:3
Tautomer Count:6
Exact Mass:386.02174
MonoIsotopic Mass:386.02174
Topological Polar Surface Area:132
Heavy Atom Count:25
Formal Charge:0
Complexity:565
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:2
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:1
Feature 3D Ring Count:4
Effective Rotor Count:4.2
Conformer Sampling RMSD:0.8
CID Conformer Count:37

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