[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate

C24H19NO5S3 — CID 2271381

IUPAC[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate
SMILESCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H19NO5S3/c1-29-21-14-18(12-13-20(21)30-33(27,28)19-10-6-3-7-11-19)15-22-23(26)25(24(31)32-22)16-17-8-4-2-5-9-17/h2-15H,16H2,1H3/b22-15+
InChIKeyZNISOIXEKPLITL-PXLXIMEGSA-N
MW497.62 g/mol
LogP4.86
Rot. Bonds7

About [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate

[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate (PubChem CID 2271381) has the molecular formula C24H19NO5S3 and a molecular weight of 497.62 g/mol. Its IUPAC name is [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate
PubChem CID2271381
Molecular FormulaC24H19NO5S3
Molecular Weight497.62 g/mol
Exact Mass497.04
IUPAC Name[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate
SMILESCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H19NO5S3/c1-29-21-14-18(12-13-20(21)30-33(27,28)19-10-6-3-7-11-19)15-22-23(26)25(24(31)32-22)16-17-8-4-2-5-9-17/h2-15H,16H2,1H3/b22-15+
InChIKeyZNISOIXEKPLITL-PXLXIMEGSA-N
XLogP4.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
CID 73403755
3-benzyl-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 73385379
(5Z)-3-benzyl-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1301704
(5E)-3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1214175
3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2871396
[2-methoxy-4-[(E)-[3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate
CID 2720081
[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 50871576
[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate
CID 2294794
(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27046874
[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 5457043
[4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 2272196
[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 126345702

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate?
The IUPAC name of [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate (CID 2271381) is [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate.
What is the SMILES notation for [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate?
The canonical SMILES for [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate is COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate?
The InChIKey is ZNISOIXEKPLITL-PXLXIMEGSA-N. The full InChI is InChI=1S/C24H19NO5S3/c1-29-21-14-18(12-13-20(21)30-33(27,28)19-10-6-3-7-11-19)15-22-23(26)25(24(31)32-22)16-17-8-4-2-5-9-17/h2-15H,16H2,1H3/b22-15+.
What are the key properties of [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate?
[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate has a molecular weight of 497.62 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate is sourced from PubChem (CID 2271381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).