4-[[5-[(3-methylphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C21H20N2O3S — CID 2841538

IUPAC4-[[5-[(3-methylphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC=CCN1C(=O)C(Cc2cccc(C)c2)S/C1=N\c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H20N2O3S/c1-3-11-23-19(24)18(13-15-6-4-5-14(2)12-15)27-21(23)22-17-9-7-16(8-10-17)20(25)26/h3-10,12,18H,1,11,13H2,2H3,(H,25,26)/b22-21-
InChIKeyFXKAWMNMNUOWAV-DQRAZIAOSA-N
MW380.47 g/mol
LogP4.05
Rot. Bonds6

About 4-[[5-[(3-methylphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid

4-[[5-[(3-methylphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 2841538) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-[[5-[(3-methylphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(3-methylphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID2841538
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name4-[[5-[(3-methylphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC=CCN1C(=O)C(Cc2cccc(C)c2)S/C1=N\c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H20N2O3S/c1-3-11-23-19(24)18(13-15-6-4-5-14(2)12-15)27-21(23)22-17-9-7-16(8-10-17)20(25)26/h3-10,12,18H,1,11,13H2,2H3,(H,25,26)/b22-21-
InChIKeyFXKAWMNMNUOWAV-DQRAZIAOSA-N
XLogP4.05
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[[5-[(3-methylphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid with MolForge

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Related Compounds

4-((3-Allyl-4-oxo-1,3-thiazolidin-2-ylidene)amino)benzoic acid
CID 1354855
3-[(3-Ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
CID 2052594
4-[(3-Ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
CID 2052597
4-{2-[4-Oxo-2-(piperidin-1-yl)-4,5-dihydro-1,3-thiazol-5-yl]acetamido}benzoic acid
CID 3415760
4-{[(2E)-5-{4-[(difluoromethyl)sulfanyl]benzyl}-4-oxo-3-(prop-2-en-1-yl)-1,3-thiazolidin-2-ylidene]amino}benzoic acid
CID 2873792
4-{[(2Z)-5-[(3-chlorophenyl)methyl]-4-oxo-3-(prop-2-en-1-yl)-1,3-thiazolidin-2-ylidene]amino}benzoic acid
CID 6620610
3-((E)-((Z)-5-(4-(dimethylamino)benzylidene)-3-methyl-4-oxothiazolidin-2-ylidene)amino)benzoic acid
CID 7479510
4-[(3-Benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
CID 1210288
(E)-4-((3-allyl-5-(2-chlorobenzyl)-4-oxothiazolidin-2-ylidene)amino)benzoic acid
CID 2856360
Methyl 4-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate
CID 3148582
(E)-4-((3-allyl-5-(carboxymethyl)-4-oxothiazolidin-2-ylidene)amino)benzoic acid
CID 5049233
3-(2,4-Dimethylphenyl)-2-(4-fluorophenyl)thiazolidin-4 one.
CID 130386029

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3-methylphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[5-[(3-methylphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 2841538) is 4-[[5-[(3-methylphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[5-[(3-methylphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[5-[(3-methylphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is C=CCN1C(=O)C(Cc2cccc(C)c2)S/C1=N\c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-[(3-methylphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is FXKAWMNMNUOWAV-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-3-11-23-19(24)18(13-15-6-4-5-14(2)12-15)27-21(23)22-17-9-7-16(8-10-17)20(25)26/h3-10,12,18H,1,11,13H2,2H3,(H,25,26)/b22-21-.
What are the key properties of 4-[[5-[(3-methylphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[5-[(3-methylphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 380.47 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3-methylphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 2841538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).