[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate

C24H19NO6S2 — CID 50871461

IUPAC[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H19NO6S2/c1-16-8-11-19(12-9-16)33(28,29)31-20-13-10-17(14-21(20)30-2)15-22-23(26)25(24(27)32-22)18-6-4-3-5-7-18/h3-15H,1-2H3/b22-15+
InChIKeyUTSDBVADNSHKEM-PXLXIMEGSA-N
MW481.55 g/mol
LogP5.01
Rot. Bonds6

About [4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate

[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 50871461) has the molecular formula C24H19NO6S2 and a molecular weight of 481.55 g/mol. Its IUPAC name is [4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID50871461
Molecular FormulaC24H19NO6S2
Molecular Weight481.55 g/mol
Exact Mass481.07
IUPAC Name[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H19NO6S2/c1-16-8-11-19(12-9-16)33(28,29)31-20-13-10-17(14-21(20)30-2)15-22-23(26)25(24(27)32-22)18-6-4-3-5-7-18/h3-15H,1-2H3/b22-15+
InChIKeyUTSDBVADNSHKEM-PXLXIMEGSA-N
XLogP5.01
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 1357254
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 2258657
[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 126345702
[2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 2882609
[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 50871576
2-[2-methoxy-4-[(E)-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 6198800
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1348525
[2-methoxy-4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate
CID 2287924
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 2267885
[2-iodo-6-methoxy-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 126085491
2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 43863162
ethyl 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 50873189

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (CID 50871461) is [4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is COc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is UTSDBVADNSHKEM-PXLXIMEGSA-N. The full InChI is InChI=1S/C24H19NO6S2/c1-16-8-11-19(12-9-16)33(28,29)31-20-13-10-17(14-21(20)30-2)15-22-23(26)25(24(27)32-22)18-6-4-3-5-7-18/h3-15H,1-2H3/b22-15+.
What are the key properties of [4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 481.55 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 50871461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).