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

C18H12ClN2O4S- — CID 54682490

IUPAC2-[(Z)-[2-(3-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-chlorophenolate
SMILESCN1C(=O)/C(=C/c2cc(Cl)ccc2[O-])S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C18H13ClN2O4S/c1-21-16(23)15(9-11-7-12(19)5-6-14(11)22)26-18(21)20-13-4-2-3-10(8-13)17(24)25/h2-9,22H,1H3,(H,24,25)/p-1/b15-9-,20-18+
InChIKeyVOQRUGXTUITLKO-LBVWADOBSA-M
MW387.82 g/mol
LogP3.35
Rot. Bonds3

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

2-[(Z)-[2-(3-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-chlorophenolate (PubChem CID 54682490) has the molecular formula C18H12ClN2O4S- and a molecular weight of 387.82 g/mol. Its IUPAC name is 2-[(Z)-[2-(3-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-chlorophenolate.

Molecular Properties

Compound Name2-[(Z)-[2-(3-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-chlorophenolate
PubChem CID54682490
Molecular FormulaC18H12ClN2O4S-
Molecular Weight387.82 g/mol
Exact Mass387.02
IUPAC Name2-[(Z)-[2-(3-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-chlorophenolate
SMILESCN1C(=O)/C(=C/c2cc(Cl)ccc2[O-])S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C18H13ClN2O4S/c1-21-16(23)15(9-11-7-12(19)5-6-14(11)22)26-18(21)20-13-4-2-3-10(8-13)17(24)25/h2-9,22H,1H3,(H,24,25)/p-1/b15-9-,20-18+
InChIKeyVOQRUGXTUITLKO-LBVWADOBSA-M
XLogP3.35
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(5E)-5-[(2,3-dichlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126057575
3-[[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 7323588
3-[[(5E)-5-(furan-2-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6023947
3-[[(5Z)-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27408680
3-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846233
3-[[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228192
3-[[5-[(2,4-dimethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 1229013
3-[[(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6163322
3-[[(5Z)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228326
3-[[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846278
3-[[(5E)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126067609
3-[[(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6207899

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[2-(3-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-chlorophenolate?
The IUPAC name of 2-[(Z)-[2-(3-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-chlorophenolate (CID 54682490) is 2-[(Z)-[2-(3-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-chlorophenolate.
What is the SMILES notation for 2-[(Z)-[2-(3-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-chlorophenolate?
The canonical SMILES for 2-[(Z)-[2-(3-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-chlorophenolate is CN1C(=O)/C(=C/c2cc(Cl)ccc2[O-])S/C1=N/c1cccc(C(=O)O)c1.
What is the InChIKey of 2-[(Z)-[2-(3-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-chlorophenolate?
The InChIKey is VOQRUGXTUITLKO-LBVWADOBSA-M. The full InChI is InChI=1S/C18H13ClN2O4S/c1-21-16(23)15(9-11-7-12(19)5-6-14(11)22)26-18(21)20-13-4-2-3-10(8-13)17(24)25/h2-9,22H,1H3,(H,24,25)/p-1/b15-9-,20-18+.
What are the key properties of 2-[(Z)-[2-(3-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-chlorophenolate?
2-[(Z)-[2-(3-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-chlorophenolate has a molecular weight of 387.82 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[2-(3-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-chlorophenolate is sourced from PubChem (CID 54682490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).