[2-chloro-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate

C11H9ClN2O4S2 — CID 171129134

IUPAC[2-chloro-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate
SMILES[H]/N=C1\NC(=O)C(=Cc2ccc(OS(C)(=O)=O)c(Cl)c2)S1
InChIInChI=1S/C11H9ClN2O4S2/c1-20(16,17)18-8-3-2-6(4-7(8)12)5-9-10(15)14-11(13)19-9/h2-5H,1H3,(H2,13,14,15)
InChIKeyNZPNZSWVRZUJEO-UHFFFAOYSA-N
MW332.79 g/mol
LogP1.82
Rot. Bonds3

About [2-chloro-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate

[2-chloro-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate (PubChem CID 171129134) has the molecular formula C11H9ClN2O4S2 and a molecular weight of 332.79 g/mol. Its IUPAC name is [2-chloro-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-chloro-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate
PubChem CID171129134
Molecular FormulaC11H9ClN2O4S2
Molecular Weight332.79 g/mol
Exact Mass331.97
IUPAC Name[2-chloro-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate
SMILES[H]/N=C1\NC(=O)C(=Cc2ccc(OS(C)(=O)=O)c(Cl)c2)S1
InChIInChI=1S/C11H9ClN2O4S2/c1-20(16,17)18-8-3-2-6(4-7(8)12)5-9-10(15)14-11(13)19-9/h2-5H,1H3,(H2,13,14,15)
InChIKeyNZPNZSWVRZUJEO-UHFFFAOYSA-N
XLogP1.82
TPSA96.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 154792528
5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171127606
[4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 171128771
(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154777238
[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate
CID 50871142
(5E)-5-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171363212
5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 136525591
(5Z)-2-imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135634856
(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 156601276
4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid
CID 171127983
(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792549
2-imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 171128369

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate?
The IUPAC name of [2-chloro-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate (CID 171129134) is [2-chloro-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate.
What is the SMILES notation for [2-chloro-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate?
The canonical SMILES for [2-chloro-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate is [H]/N=C1\NC(=O)C(=Cc2ccc(OS(C)(=O)=O)c(Cl)c2)S1.
What is the InChIKey of [2-chloro-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate?
The InChIKey is NZPNZSWVRZUJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O4S2/c1-20(16,17)18-8-3-2-6(4-7(8)12)5-9-10(15)14-11(13)19-9/h2-5H,1H3,(H2,13,14,15).
What are the key properties of [2-chloro-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate?
[2-chloro-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate has a molecular weight of 332.79 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate is sourced from PubChem (CID 171129134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).