2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonyloxy-2-methylsulfanyl-4-oxo-1,3-thiazolidin-3-yl]ethyl acetate

C23H24N2O6S4 — CID 139634178

IUPAC2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonyloxy-2-methylsulfanyl-4-oxo-1,3-thiazolidin-3-yl]ethyl acetate
SMILESCSC1(OS(=O)(=O)c2ccc(C)cc2)SC(=C2Sc3ccccc3N2C)C(=O)N1CCOC(C)=O
InChIInChI=1S/C23H24N2O6S4/c1-15-9-11-17(12-10-15)35(28,29)31-23(32-4)25(13-14-30-16(2)26)21(27)20(34-23)22-24(3)18-7-5-6-8-19(18)33-22/h5-12H,13-14H2,1-4H3
InChIKeyLXDRLPQXCVLHLZ-UHFFFAOYSA-N
MW552.72 g/mol
LogP4.22
Rot. Bonds7

About 2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonyloxy-2-methylsulfanyl-4-oxo-1,3-thiazolidin-3-yl]ethyl acetate

2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonyloxy-2-methylsulfanyl-4-oxo-1,3-thiazolidin-3-yl]ethyl acetate (PubChem CID 139634178) has the molecular formula C23H24N2O6S4 and a molecular weight of 552.72 g/mol. Its IUPAC name is 2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonyloxy-2-methylsulfanyl-4-oxo-1,3-thiazolidin-3-yl]ethyl acetate.

Molecular Properties

Compound Name2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonyloxy-2-methylsulfanyl-4-oxo-1,3-thiazolidin-3-yl]ethyl acetate
PubChem CID139634178
Molecular FormulaC23H24N2O6S4
Molecular Weight552.72 g/mol
Exact Mass552.05
IUPAC Name2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonyloxy-2-methylsulfanyl-4-oxo-1,3-thiazolidin-3-yl]ethyl acetate
SMILESCSC1(OS(=O)(=O)c2ccc(C)cc2)SC(=C2Sc3ccccc3N2C)C(=O)N1CCOC(C)=O
InChIInChI=1S/C23H24N2O6S4/c1-15-9-11-17(12-10-15)35(28,29)31-23(32-4)25(13-14-30-16(2)26)21(27)20(34-23)22-24(3)18-7-5-6-8-19(18)33-22/h5-12H,13-14H2,1-4H3
InChIKeyLXDRLPQXCVLHLZ-UHFFFAOYSA-N
XLogP4.22
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.72
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonyloxy-2-methylsulfanyl-4-oxo-1,3-thiazolidin-3-yl]ethyl acetate with MolForge

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Related Compounds

[3-ethyl-2-methylsulfanyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-yl] 4-methylbenzenesulfonate
CID 139772553
(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate
CID 10929739
4-methylbenzenesulfonate;(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium-4-one
CID 10745080
ethyl 4-[[3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4038386
3-benzyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3390564
(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5455150
2-(3,4-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 3761921
5-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 11079439
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)ethanone
CID 4702134
5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1205554
4-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 87374375
(2-oxo-2-phenothiazin-10-ylethyl) 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2373283

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonyloxy-2-methylsulfanyl-4-oxo-1,3-thiazolidin-3-yl]ethyl acetate?
The IUPAC name of 2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonyloxy-2-methylsulfanyl-4-oxo-1,3-thiazolidin-3-yl]ethyl acetate (CID 139634178) is 2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonyloxy-2-methylsulfanyl-4-oxo-1,3-thiazolidin-3-yl]ethyl acetate.
What is the SMILES notation for 2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonyloxy-2-methylsulfanyl-4-oxo-1,3-thiazolidin-3-yl]ethyl acetate?
The canonical SMILES for 2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonyloxy-2-methylsulfanyl-4-oxo-1,3-thiazolidin-3-yl]ethyl acetate is CSC1(OS(=O)(=O)c2ccc(C)cc2)SC(=C2Sc3ccccc3N2C)C(=O)N1CCOC(C)=O.
What is the InChIKey of 2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonyloxy-2-methylsulfanyl-4-oxo-1,3-thiazolidin-3-yl]ethyl acetate?
The InChIKey is LXDRLPQXCVLHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6S4/c1-15-9-11-17(12-10-15)35(28,29)31-23(32-4)25(13-14-30-16(2)26)21(27)20(34-23)22-24(3)18-7-5-6-8-19(18)33-22/h5-12H,13-14H2,1-4H3.
What are the key properties of 2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonyloxy-2-methylsulfanyl-4-oxo-1,3-thiazolidin-3-yl]ethyl acetate?
2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonyloxy-2-methylsulfanyl-4-oxo-1,3-thiazolidin-3-yl]ethyl acetate has a molecular weight of 552.72 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonyloxy-2-methylsulfanyl-4-oxo-1,3-thiazolidin-3-yl]ethyl acetate is sourced from PubChem (CID 139634178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).