4-chloro-3-[5-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

C22H15ClN2O4S — CID 137044182

IUPAC4-chloro-3-[5-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1cccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)S2)c1
InChIInChI=1S/C22H15ClN2O4S/c1-12-3-2-4-14(9-12)24-22-25-20(26)19(30-22)11-15-6-8-18(29-15)16-10-13(21(27)28)5-7-17(16)23/h2-11H,1H3,(H,27,28)(H,24,25,26)/b19-11-
InChIKeyOLSYEBCHZXFTLA-ODLFYWEKSA-N
MW438.89 g/mol
LogP5.50
Rot. Bonds4

About 4-chloro-3-[5-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

4-chloro-3-[5-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 137044182) has the molecular formula C22H15ClN2O4S and a molecular weight of 438.89 g/mol. Its IUPAC name is 4-chloro-3-[5-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[5-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID137044182
Molecular FormulaC22H15ClN2O4S
Molecular Weight438.89 g/mol
Exact Mass438.04
IUPAC Name4-chloro-3-[5-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1cccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)S2)c1
InChIInChI=1S/C22H15ClN2O4S/c1-12-3-2-4-14(9-12)24-22-25-20(26)19(30-22)11-15-6-8-18(29-15)16-10-13(21(27)28)5-7-17(16)23/h2-11H,1H3,(H,27,28)(H,24,25,26)/b19-11-
InChIKeyOLSYEBCHZXFTLA-ODLFYWEKSA-N
XLogP5.50
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.89
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_G(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-[5-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 137020475
5-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
CID 135834584
(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137136699
3-[5-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
CID 137044427
3-[5-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 135628756
2-(4-chlorophenyl)imino-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135487116
(5Z)-5-[(5-iodofuran-2-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137044398
2-chloro-5-[[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135635238
(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137059963
(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135451147
5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
CID 135487130
2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135483014

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[5-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 137044182) is 4-chloro-3-[5-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[5-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[5-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is Cc1cccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)S2)c1.
What is the InChIKey of 4-chloro-3-[5-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is OLSYEBCHZXFTLA-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H15ClN2O4S/c1-12-3-2-4-14(9-12)24-22-25-20(26)19(30-22)11-15-6-8-18(29-15)16-10-13(21(27)28)5-7-17(16)23/h2-11H,1H3,(H,27,28)(H,24,25,26)/b19-11-.
What are the key properties of 4-chloro-3-[5-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
4-chloro-3-[5-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 438.89 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 137044182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).