4-[(5Z)-5-[(4-chlorophenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoic acid

C17H11ClN2O3S — CID 18824600

IUPAC4-[(5Z)-5-[(4-chlorophenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoic acid
SMILES[H]/N=C1\S/C(=C\c2ccc(Cl)cc2)C(=O)N1c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H11ClN2O3S/c18-12-5-1-10(2-6-12)9-14-15(21)20(17(19)24-14)13-7-3-11(4-8-13)16(22)23/h1-9,19H,(H,22,23)/b14-9-,19-17-
InChIKeyAPQYXVIMRIWBGD-YPFSYJIWSA-N
MW358.81 g/mol
LogP4.09
Rot. Bonds3

About 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoic acid

4-[(5Z)-5-[(4-chlorophenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 18824600) has the molecular formula C17H11ClN2O3S and a molecular weight of 358.81 g/mol. Its IUPAC name is 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(5Z)-5-[(4-chlorophenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoic acid
PubChem CID18824600
Molecular FormulaC17H11ClN2O3S
Molecular Weight358.81 g/mol
Exact Mass358.02
IUPAC Name4-[(5Z)-5-[(4-chlorophenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoic acid
SMILES[H]/N=C1\S/C(=C\c2ccc(Cl)cc2)C(=O)N1c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H11ClN2O3S/c18-12-5-1-10(2-6-12)9-14-15(21)20(17(19)24-14)13-7-3-11(4-8-13)16(22)23/h1-9,19H,(H,22,23)/b14-9-,19-17-
InChIKeyAPQYXVIMRIWBGD-YPFSYJIWSA-N
XLogP4.09
TPSA81.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.81
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(5Z)-3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 16627109
(5E)-5-[(4-chlorophenyl)methylidene]-2-imino-3-phenyl-1,3-thiazolidin-4-one
CID 6342893
4-[(5Z)-2-imino-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoic acid
CID 18824601
(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 16633301
(5Z)-5-[(3-bromophenyl)methylidene]-3-(4-chlorophenyl)-2-imino-1,3-thiazolidin-4-one
CID 16633317
(5Z)-5-benzylidene-3-(3,4-dichlorophenyl)-2-imino-1,3-thiazolidin-4-one
CID 16633608
(5Z)-5-[(4-chlorophenyl)methylidene]-2-imino-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 16633566
(5Z)-3-(4-chlorophenyl)-2-imino-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one
CID 16633322
(5Z)-3-(3,4-dichlorophenyl)-2-imino-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 16633628
(5Z)-5-[(4-bromophenyl)methylidene]-2-imino-3-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 16633173
4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 17027475
methyl 4-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 1229000

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoic acid?
The IUPAC name of 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoic acid (CID 18824600) is 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoic acid is [H]/N=C1\S/C(=C\c2ccc(Cl)cc2)C(=O)N1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoic acid?
The InChIKey is APQYXVIMRIWBGD-YPFSYJIWSA-N. The full InChI is InChI=1S/C17H11ClN2O3S/c18-12-5-1-10(2-6-12)9-14-15(21)20(17(19)24-14)13-7-3-11(4-8-13)16(22)23/h1-9,19H,(H,22,23)/b14-9-,19-17-.
What are the key properties of 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoic acid?
4-[(5Z)-5-[(4-chlorophenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 358.81 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 18824600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).