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

C20H18N2O3S — CID 2856194

IUPAC4-[(5-benzyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid
SMILESC=CCN1C(=O)C(Cc2ccccc2)S/C1=N\c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H18N2O3S/c1-2-12-22-18(23)17(13-14-6-4-3-5-7-14)26-20(22)21-16-10-8-15(9-11-16)19(24)25/h2-11,17H,1,12-13H2,(H,24,25)/b21-20-
InChIKeyABIJCMVYPICPRH-MRCUWXFGSA-N
MW366.44 g/mol
LogP3.74
Rot. Bonds6

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

4-[(5-benzyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid (PubChem CID 2856194) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 4-[(5-benzyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid.

Molecular Properties

Compound Name4-[(5-benzyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid
PubChem CID2856194
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name4-[(5-benzyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid
SMILESC=CCN1C(=O)C(Cc2ccccc2)S/C1=N\c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H18N2O3S/c1-2-12-22-18(23)17(13-14-6-4-3-5-7-14)26-20(22)21-16-10-8-15(9-11-16)19(24)25/h2-11,17H,1,12-13H2,(H,24,25)/b21-20-
InChIKeyABIJCMVYPICPRH-MRCUWXFGSA-N
XLogP3.74
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.74
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'}

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Related Compounds

4-((3-Allyl-4-oxo-1,3-thiazolidin-2-ylidene)amino)benzoic acid
CID 1354855
3-[(3-Methyl-4-oxo-2-thiazolidinylidene)amino]benzoic acid
CID 1209199
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-[4-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 1348328
(E)-4-((3-allyl-5-(3-methylbenzyl)-4-oxothiazolidin-2-ylidene)amino)benzoic acid
CID 2841538
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
(E)-4-((3-allyl-5-(4-ethoxybenzyl)-4-oxothiazolidin-2-ylidene)amino)benzoic acid
CID 2875654
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
3-((z)-((z)-5-(4-Fluorobenzylidene)-3-methyl-4-oxothiazolidin-2-ylidene)amino)benzoic acid
CID 18846250

Frequently Asked Questions

What is the IUPAC name of 4-[(5-benzyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid?
The IUPAC name of 4-[(5-benzyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid (CID 2856194) is 4-[(5-benzyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid.
What is the SMILES notation for 4-[(5-benzyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid?
The canonical SMILES for 4-[(5-benzyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid is C=CCN1C(=O)C(Cc2ccccc2)S/C1=N\c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(5-benzyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid?
The InChIKey is ABIJCMVYPICPRH-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-2-12-22-18(23)17(13-14-6-4-3-5-7-14)26-20(22)21-16-10-8-15(9-11-16)19(24)25/h2-11,17H,1,12-13H2,(H,24,25)/b21-20-.
What are the key properties of 4-[(5-benzyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid?
4-[(5-benzyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid has a molecular weight of 366.44 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-benzyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid is sourced from PubChem (CID 2856194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).