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

C25H21NO5S3 — CID 126345702

IUPAC[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate
SMILESCOc1cc(/C=C2/SC(=S)N(c3ccc(C)cc3C)C2=O)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H21NO5S3/c1-16-9-11-20(17(2)13-16)26-24(27)23(33-25(26)32)15-18-10-12-21(22(14-18)30-3)31-34(28,29)19-7-5-4-6-8-19/h4-15H,1-3H3/b23-15+
InChIKeyWIENHMYRIPPRNH-HZHRSRAPSA-N
MW511.65 g/mol
LogP5.49
Rot. Bonds6

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

[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate (PubChem CID 126345702) has the molecular formula C25H21NO5S3 and a molecular weight of 511.65 g/mol. Its IUPAC name is [4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate
PubChem CID126345702
Molecular FormulaC25H21NO5S3
Molecular Weight511.65 g/mol
Exact Mass511.06
IUPAC Name[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate
SMILESCOc1cc(/C=C2/SC(=S)N(c3ccc(C)cc3C)C2=O)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H21NO5S3/c1-16-9-11-20(17(2)13-16)26-24(27)23(33-25(26)32)15-18-10-12-21(22(14-18)30-3)31-34(28,29)19-7-5-4-6-8-19/h4-15H,1-3H3/b23-15+
InChIKeyWIENHMYRIPPRNH-HZHRSRAPSA-N
XLogP5.49
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 55.49
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'}

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Related Compounds

[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate
CID 126338176
[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 50871576
(5Z)-3-(2,4-dimethylphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1386162
3-(2,4-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1271778
(5E)-3-(2,4-dimethylphenyl)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126332813
[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 50871461
[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 2271381
[2-methoxy-4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate
CID 2287924
2-[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid
CID 43862923
ethyl 2-[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 18774190
(5E)-3-(2,4-dimethylphenyl)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126353466
3-(2,4-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5159225

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate?
The IUPAC name of [4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate (CID 126345702) is [4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate.
What is the SMILES notation for [4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate?
The canonical SMILES for [4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate is COc1cc(/C=C2/SC(=S)N(c3ccc(C)cc3C)C2=O)ccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate?
The InChIKey is WIENHMYRIPPRNH-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H21NO5S3/c1-16-9-11-20(17(2)13-16)26-24(27)23(33-25(26)32)15-18-10-12-21(22(14-18)30-3)31-34(28,29)19-7-5-4-6-8-19/h4-15H,1-3H3/b23-15+.
What are the key properties of [4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate?
[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate has a molecular weight of 511.65 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate is sourced from PubChem (CID 126345702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).