[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate

C17H13ClN2O5S2 — CID 154792528

IUPAC[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
SMILES[H]/N=C1\NC(=O)/C(=C/c2ccc(OC)c(OS(=O)(=O)c3ccc(Cl)cc3)c2)S1
InChIInChI=1S/C17H13ClN2O5S2/c1-24-13-7-2-10(9-15-16(21)20-17(19)26-15)8-14(13)25-27(22,23)12-5-3-11(18)4-6-12/h2-9H,1H3,(H2,19,20,21)/b15-9-
InChIKeyOVMKEBMYBMRBRA-DHDCSXOGSA-N
MW424.89 g/mol
LogP3.25
Rot. Bonds5

About [5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate

[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate (PubChem CID 154792528) has the molecular formula C17H13ClN2O5S2 and a molecular weight of 424.89 g/mol. Its IUPAC name is [5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
PubChem CID154792528
Molecular FormulaC17H13ClN2O5S2
Molecular Weight424.89 g/mol
Exact Mass424.00
IUPAC Name[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
SMILES[H]/N=C1\NC(=O)/C(=C/c2ccc(OC)c(OS(=O)(=O)c3ccc(Cl)cc3)c2)S1
InChIInChI=1S/C17H13ClN2O5S2/c1-24-13-7-2-10(9-15-16(21)20-17(19)26-15)8-14(13)25-27(22,23)12-5-3-11(18)4-6-12/h2-9H,1H3,(H2,19,20,21)/b15-9-
InChIKeyOVMKEBMYBMRBRA-DHDCSXOGSA-N
XLogP3.25
TPSA105.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 171128771
[2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 2178097
[2-chloro-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate
CID 171129134
[2-chloro-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 154778516
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 140632499
(5Z)-2-imino-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 154777666
(5E)-2-imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 138376602
[2-bromo-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 2929837
(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154777238
[2-chloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 137074784
(5Z)-2-imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135634856
[2-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 137070281

Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate (CID 154792528) is [5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate is [H]/N=C1\NC(=O)/C(=C/c2ccc(OC)c(OS(=O)(=O)c3ccc(Cl)cc3)c2)S1.
What is the InChIKey of [5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate?
The InChIKey is OVMKEBMYBMRBRA-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H13ClN2O5S2/c1-24-13-7-2-10(9-15-16(21)20-17(19)26-15)8-14(13)25-27(22,23)12-5-3-11(18)4-6-12/h2-9H,1H3,(H2,19,20,21)/b15-9-.
What are the key properties of [5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate?
[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate has a molecular weight of 424.89 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 154792528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).