5-[[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid

C18H11ClN2O5S — CID 135834610

IUPAC5-[[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
SMILESO=C1N/C(=N\c2cc(C(=O)O)cc(C(=O)O)c2)S/C1=C\c1cccc(Cl)c1
InChIInChI=1S/C18H11ClN2O5S/c19-12-3-1-2-9(4-12)5-14-15(22)21-18(27-14)20-13-7-10(16(23)24)6-11(8-13)17(25)26/h1-8H,(H,23,24)(H,25,26)(H,20,21,22)/b14-5-
InChIKeyPSKKVCMNUNGKSP-RZNTYIFUSA-N
MW402.82 g/mol
LogP3.63
Rot. Bonds4

About 5-[[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid

5-[[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid (PubChem CID 135834610) has the molecular formula C18H11ClN2O5S and a molecular weight of 402.82 g/mol. Its IUPAC name is 5-[[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
PubChem CID135834610
Molecular FormulaC18H11ClN2O5S
Molecular Weight402.82 g/mol
Exact Mass402.01
IUPAC Name5-[[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
SMILESO=C1N/C(=N\c2cc(C(=O)O)cc(C(=O)O)c2)S/C1=C\c1cccc(Cl)c1
InChIInChI=1S/C18H11ClN2O5S/c19-12-3-1-2-9(4-12)5-14-15(22)21-18(27-14)20-13-7-10(16(23)24)6-11(8-13)17(25)26/h1-8H,(H,23,24)(H,25,26)(H,20,21,22)/b14-5-
InChIKeyPSKKVCMNUNGKSP-RZNTYIFUSA-N
XLogP3.63
TPSA116.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.82
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 135948509
5-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
CID 135634696
5-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
CID 135834631
3-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948623
(5E)-5-[(3-chlorophenyl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135841124
(5E)-2-(3-chlorophenyl)imino-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137062975
(5Z)-5-[(3-chlorophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137020566
2-(3,5-dichlorophenyl)imino-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135402381
2-(2-chlorophenyl)imino-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135531809
3-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135723087
(5Z)-2-(4-butylphenyl)imino-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135834729
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

Frequently Asked Questions

What is the IUPAC name of 5-[[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid (CID 135834610) is 5-[[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid is O=C1N/C(=N\c2cc(C(=O)O)cc(C(=O)O)c2)S/C1=C\c1cccc(Cl)c1.
What is the InChIKey of 5-[[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is PSKKVCMNUNGKSP-RZNTYIFUSA-N. The full InChI is InChI=1S/C18H11ClN2O5S/c19-12-3-1-2-9(4-12)5-14-15(22)21-18(27-14)20-13-7-10(16(23)24)6-11(8-13)17(25)26/h1-8H,(H,23,24)(H,25,26)(H,20,21,22)/b14-5-.
What are the key properties of 5-[[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid?
5-[[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 402.82 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 135834610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).