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

C23H19N3O3S — CID 135587623

IUPAC3-[2-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3cccn3-c3cccc(C(=O)O)c3)S2)cc1C
InChIInChI=1S/C23H19N3O3S/c1-14-8-9-17(11-15(14)2)24-23-25-21(27)20(30-23)13-19-7-4-10-26(19)18-6-3-5-16(12-18)22(28)29/h3-13H,1-2H3,(H,28,29)(H,24,25,27)/b20-13-
InChIKeyQSWGNXLABLKGBE-MOSHPQCFSA-N
MW417.49 g/mol
LogP4.68
Rot. Bonds4

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

3-[2-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 135587623) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 3-[2-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
PubChem CID135587623
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name3-[2-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3cccn3-c3cccc(C(=O)O)c3)S2)cc1C
InChIInChI=1S/C23H19N3O3S/c1-14-8-9-17(11-15(14)2)24-23-25-21(27)20(30-23)13-19-7-4-10-26(19)18-6-3-5-16(12-18)22(28)29/h3-13H,1-2H3,(H,28,29)(H,24,25,27)/b20-13-
InChIKeyQSWGNXLABLKGBE-MOSHPQCFSA-N
XLogP4.68
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.68
H-Bond Donors ≤ 52
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

3-(2-{[3-(2-cyanobenzyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}-1H-pyrrol-1-yl)benzoic acid
CID 1729040
3-(3-{[2-(acetylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 1227509
4-(2-{[3-(2-cyanobenzyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}-1H-pyrrol-1-yl)benzoic acid
CID 1729026
3-{2,5-dimethyl-3-[(3-{2-[(4-methylphenyl)amino]-2-oxoethyl}-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1H-pyrrol-1-yl}benzoic acid
CID 2286360
Integrin Antagonists 27
CID 6148173
3-[2-({3-[2-(3,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene}methyl)-1H-pyrrol-1-yl]benzoic acid
CID 1721856
3-{2-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1H-pyrrol-1-yl}benzoic acid
CID 1987704
3-[2-({2,4-dioxo-3-[2-oxo-2-(3-toluidino)ethyl]-1,3-thiazolidin-5-ylidene}methyl)-1H-pyrrol-1-yl]benzoic acid
CID 11839276
3-[2-({3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene}methyl)-1H-pyrrol-1-yl]benzoic acid
CID 11839289
3-[2-({3-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene}methyl)-1H-pyrrol-1-yl]benzoic acid
CID 11839290
3-[2-({2,4-dioxo-3-[2-oxo-2-(2-toluidino)ethyl]-1,3-thiazolidin-5-ylidene}methyl)-1H-pyrrol-1-yl]benzoic acid
CID 11839291
(Z)-3-((5-((1,2-dimethyl-1H-indol-3-yl)methylene)-4-oxo-4,5-dihydrothiazol-2-yl)amino)benzoic acid
CID 135417104

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (CID 135587623) is 3-[2-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is Cc1ccc(/N=C2\NC(=O)/C(=C/c3cccn3-c3cccc(C(=O)O)c3)S2)cc1C.
What is the InChIKey of 3-[2-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is QSWGNXLABLKGBE-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-14-8-9-17(11-15(14)2)24-23-25-21(27)20(30-23)13-19-7-4-10-26(19)18-6-3-5-16(12-18)22(28)29/h3-13H,1-2H3,(H,28,29)(H,24,25,27)/b20-13-.
What are the key properties of 3-[2-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
3-[2-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 417.49 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 135587623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).