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

C13H12N2O3S — CID 1354855

IUPAC4-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid
SMILESC=CCN1C(=O)CS/C1=N\c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H12N2O3S/c1-2-7-15-11(16)8-19-13(15)14-10-5-3-9(4-6-10)12(17)18/h2-6H,1,7-8H2,(H,17,18)/b14-13-
InChIKeyCFQNVNIGKFVADR-YPKPFQOOSA-N
MW276.32 g/mol
LogP2.13
Rot. Bonds4

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

4-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid (PubChem CID 1354855) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 4-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid.

Molecular Properties

Compound Name4-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid
PubChem CID1354855
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name4-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid
SMILESC=CCN1C(=O)CS/C1=N\c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H12N2O3S/c1-2-7-15-11(16)8-19-13(15)14-10-5-3-9(4-6-10)12(17)18/h2-6H,1,7-8H2,(H,17,18)/b14-13-
InChIKeyCFQNVNIGKFVADR-YPKPFQOOSA-N
XLogP2.13
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.13
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

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
3-(4-Oxo-4,5-dihydro-thiazol-2-ylamino)-benzoic acid
CID 135410707
4-{2-[4-Oxo-2-(piperidin-1-yl)-4,5-dihydro-1,3-thiazol-5-yl]acetamido}benzoic acid
CID 3415760
(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
4-{[(2Z)-5-[(3-chlorophenyl)methyl]-4-oxo-3-(prop-2-en-1-yl)-1,3-thiazolidin-2-ylidene]amino}benzoic acid
CID 6620610
4-[2-(4-Hydroxy-6-methyl-pyrimidin-2-ylsulfanyl)-acetylamino]-benzoic acid
CID 135473410
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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid?
The IUPAC name of 4-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid (CID 1354855) is 4-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid.
What is the SMILES notation for 4-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid?
The canonical SMILES for 4-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid is C=CCN1C(=O)CS/C1=N\c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid?
The InChIKey is CFQNVNIGKFVADR-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-2-7-15-11(16)8-19-13(15)14-10-5-3-9(4-6-10)12(17)18/h2-6H,1,7-8H2,(H,17,18)/b14-13-.
What are the key properties of 4-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid?
4-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid has a molecular weight of 276.32 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid is sourced from PubChem (CID 1354855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).