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

C19H15N3O5S — CID 135834650

IUPAC5-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
SMILESC/C(=C1/S/C(=N/c2cc(C(=O)O)cc(C(=O)O)c2)NC1=O)c1cccc(N)c1
InChIInChI=1S/C19H15N3O5S/c1-9(10-3-2-4-13(20)6-10)15-16(23)22-19(28-15)21-14-7-11(17(24)25)5-12(8-14)18(26)27/h2-8H,20H2,1H3,(H,24,25)(H,26,27)(H,21,22,23)/b15-9-
InChIKeyZRLSBOPLWSRFRI-DHDCSXOGSA-N
MW397.41 g/mol
LogP2.95
Rot. Bonds4

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

5-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid (PubChem CID 135834650) has the molecular formula C19H15N3O5S and a molecular weight of 397.41 g/mol. Its IUPAC name is 5-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
PubChem CID135834650
Molecular FormulaC19H15N3O5S
Molecular Weight397.41 g/mol
Exact Mass397.07
IUPAC Name5-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
SMILESC/C(=C1/S/C(=N/c2cc(C(=O)O)cc(C(=O)O)c2)NC1=O)c1cccc(N)c1
InChIInChI=1S/C19H15N3O5S/c1-9(10-3-2-4-13(20)6-10)15-16(23)22-19(28-15)21-14-7-11(17(24)25)5-12(8-14)18(26)27/h2-8H,20H2,1H3,(H,24,25)(H,26,27)(H,21,22,23)/b15-9-
InChIKeyZRLSBOPLWSRFRI-DHDCSXOGSA-N
XLogP2.95
TPSA142.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[1-(3,4-dimethylphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
CID 135834647
5-[[(5Z)-5-[1-(4-hydroxyphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
CID 135834646
methyl 2-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834848
2-phenylimino-5-[1-(3-pyrrol-1-ylphenyl)ethylidene]-1,3-thiazolidin-4-one
CID 141166606
N-[4-[[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 135834678
5-[[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
CID 135834610
methyl 2-[[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834842
(5Z)-5-[1-(4-aminophenyl)ethylidene]-2-(2,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135834918
(5Z)-5-[1-(3,4-dimethylphenyl)ethylidene]-2-(2-hydroxy-6-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135834449
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 76973010
3-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948626
3-aminobenzoic acid;azane
CID 159954068

Frequently Asked Questions

What is the IUPAC name of 5-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid (CID 135834650) is 5-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid is C/C(=C1/S/C(=N/c2cc(C(=O)O)cc(C(=O)O)c2)NC1=O)c1cccc(N)c1.
What is the InChIKey of 5-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is ZRLSBOPLWSRFRI-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H15N3O5S/c1-9(10-3-2-4-13(20)6-10)15-16(23)22-19(28-15)21-14-7-11(17(24)25)5-12(8-14)18(26)27/h2-8H,20H2,1H3,(H,24,25)(H,26,27)(H,21,22,23)/b15-9-.
What are the key properties of 5-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid?
5-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 397.41 g/mol, XLogP of 2.95, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 135834650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).