[2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate

C17H12ClNO5S3 — CID 2178097

IUPAC[2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCOc1ccc(/C=C2\SC(=S)NC2=O)cc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClNO5S3/c1-23-13-7-2-10(9-15-16(20)19-17(25)26-15)8-14(13)24-27(21,22)12-5-3-11(18)4-6-12/h2-9H,1H3,(H,19,20,25)/b15-9-
InChIKeyXOMSLXCPMVIGKY-DHDCSXOGSA-N
MW441.94 g/mol
LogP3.61
Rot. Bonds5

About [2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate

[2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 2178097) has the molecular formula C17H12ClNO5S3 and a molecular weight of 441.94 g/mol. Its IUPAC name is [2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID2178097
Molecular FormulaC17H12ClNO5S3
Molecular Weight441.94 g/mol
Exact Mass440.96
IUPAC Name[2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCOc1ccc(/C=C2\SC(=S)NC2=O)cc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClNO5S3/c1-23-13-7-2-10(9-15-16(20)19-17(25)26-15)8-14(13)24-27(21,22)12-5-3-11(18)4-6-12/h2-9H,1H3,(H,19,20,25)/b15-9-
InChIKeyXOMSLXCPMVIGKY-DHDCSXOGSA-N
XLogP3.61
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 53.61
H-Bond Donors ≤ 51
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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Launch Full Analysis

Related Compounds

[2-bromo-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 2929837
[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 154792528
[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate
CID 2267912
5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2850311
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1368101
[3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate
CID 2172533
[4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 171128771
5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4580566
[2-chloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 137074784
5-[[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4666478
[2-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 137070281
[2-methoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate
CID 137060780

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate (CID 2178097) is [2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate is COc1ccc(/C=C2\SC(=S)NC2=O)cc1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is XOMSLXCPMVIGKY-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H12ClNO5S3/c1-23-13-7-2-10(9-15-16(20)19-17(25)26-15)8-14(13)24-27(21,22)12-5-3-11(18)4-6-12/h2-9H,1H3,(H,19,20,25)/b15-9-.
What are the key properties of [2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
[2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 441.94 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 2178097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).