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

C21H18N2O5S — CID 135834647

IUPAC5-[[(5Z)-5-[1-(3,4-dimethylphenyl)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)c1ccc(C)c(C)c1
InChIInChI=1S/C21H18N2O5S/c1-10-4-5-13(6-11(10)2)12(3)17-18(24)23-21(29-17)22-16-8-14(19(25)26)7-15(9-16)20(27)28/h4-9H,1-3H3,(H,25,26)(H,27,28)(H,22,23,24)/b17-12-
InChIKeyNGBBJKXCMAYOQG-ATVHPVEESA-N
MW410.45 g/mol
LogP3.98
Rot. Bonds4

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

5-[[(5Z)-5-[1-(3,4-dimethylphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid (PubChem CID 135834647) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is 5-[[(5Z)-5-[1-(3,4-dimethylphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[(5Z)-5-[1-(3,4-dimethylphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
PubChem CID135834647
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name5-[[(5Z)-5-[1-(3,4-dimethylphenyl)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)c1ccc(C)c(C)c1
InChIInChI=1S/C21H18N2O5S/c1-10-4-5-13(6-11(10)2)12(3)17-18(24)23-21(29-17)22-16-8-14(19(25)26)7-15(9-16)20(27)28/h4-9H,1-3H3,(H,25,26)(H,27,28)(H,22,23,24)/b17-12-
InChIKeyNGBBJKXCMAYOQG-ATVHPVEESA-N
XLogP3.98
TPSA116.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.98
H-Bond Donors ≤ 53
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

5-[[(5Z)-5-[1-(4-hydroxyphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
CID 135834646
5-[[(5Z)-5-[1-(3-aminophenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
CID 135834650
(5Z)-5-[1-(3,4-dimethylphenyl)ethylidene]-2-(2-hydroxy-6-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135834449
(5Z)-5-[1-(4-aminophenyl)ethylidene]-2-(2,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135834918
3-[[(5Z)-5-[1-(3,4-dimethylphenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846580
N-[4-[[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 135834678
methyl 4-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135619466
5-[[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
CID 135834610
5-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
CID 135634696
(5Z)-5-[1-(4-chlorophenyl)ethylidene]-2-(2,4-dimethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135834941
(5Z)-2-(2-hydroxy-5-methylphenyl)imino-5-[1-(4-methoxyphenyl)ethylidene]-1,3-thiazolidin-4-one
CID 135834340
5-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
CID 135834631

Frequently Asked Questions

What is the IUPAC name of 5-[[(5Z)-5-[1-(3,4-dimethylphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[(5Z)-5-[1-(3,4-dimethylphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid (CID 135834647) is 5-[[(5Z)-5-[1-(3,4-dimethylphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[(5Z)-5-[1-(3,4-dimethylphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[(5Z)-5-[1-(3,4-dimethylphenyl)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)c1ccc(C)c(C)c1.
What is the InChIKey of 5-[[(5Z)-5-[1-(3,4-dimethylphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is NGBBJKXCMAYOQG-ATVHPVEESA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-10-4-5-13(6-11(10)2)12(3)17-18(24)23-21(29-17)22-16-8-14(19(25)26)7-15(9-16)20(27)28/h4-9H,1-3H3,(H,25,26)(H,27,28)(H,22,23,24)/b17-12-.
What are the key properties of 5-[[(5Z)-5-[1-(3,4-dimethylphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid?
5-[[(5Z)-5-[1-(3,4-dimethylphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 410.45 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5Z)-5-[1-(3,4-dimethylphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 135834647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).