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

C20H17ClN2O3S — CID 6620610

IUPAC4-[[5-[(3-chlorophenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC=CCN1C(=O)C(Cc2cccc(Cl)c2)S/C1=N\c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H17ClN2O3S/c1-2-10-23-18(24)17(12-13-4-3-5-15(21)11-13)27-20(23)22-16-8-6-14(7-9-16)19(25)26/h2-9,11,17H,1,10,12H2,(H,25,26)/b22-20-
InChIKeyWQKKDQLLTSYNSQ-XDOYNYLZSA-N
MW400.89 g/mol
LogP4.40
Rot. Bonds6

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

4-[[5-[(3-chlorophenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 6620610) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is 4-[[5-[(3-chlorophenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(3-chlorophenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID6620610
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Name4-[[5-[(3-chlorophenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC=CCN1C(=O)C(Cc2cccc(Cl)c2)S/C1=N\c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H17ClN2O3S/c1-2-10-23-18(24)17(12-13-4-3-5-15(21)11-13)27-20(23)22-16-8-6-14(7-9-16)19(25)26/h2-9,11,17H,1,10,12H2,(H,25,26)/b22-20-
InChIKeyWQKKDQLLTSYNSQ-XDOYNYLZSA-N
XLogP4.40
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.40
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-chlorophenyl)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
4-[(3-Ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
CID 2052597
(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-[(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
(E)-4-((3-allyl-5-(carboxymethyl)-4-oxothiazolidin-2-ylidene)amino)benzoic acid
CID 5049233
4-(3-Allyl-5-benzyl-4-oxo-thiazolidin-2-ylideneamino)-benzoic acid
CID 2856194
(Z)-4-(2-((4-chlorophenyl)imino)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamido)benzoic acid
CID 3139937
4-({[(2E)-2-[(3-chlorophenyl)imino]-4-oxo-3-(prop-2-en-1-yl)-1,3-thiazolidin-5-yl]acetyl}amino)benzoic acid
CID 3625159
2-(4-Fluorophenyl)-3-(4-methoxy-2-methylphenyl)thiazolidin-4-one
CID 130386044
3-{[(2E,5Z)-5-(4-chlorobenzylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino}benzoic acid
CID 1866621

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3-chlorophenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[5-[(3-chlorophenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 6620610) is 4-[[5-[(3-chlorophenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[5-[(3-chlorophenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[5-[(3-chlorophenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is C=CCN1C(=O)C(Cc2cccc(Cl)c2)S/C1=N\c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-[(3-chlorophenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is WQKKDQLLTSYNSQ-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c1-2-10-23-18(24)17(12-13-4-3-5-15(21)11-13)27-20(23)22-16-8-6-14(7-9-16)19(25)26/h2-9,11,17H,1,10,12H2,(H,25,26)/b22-20-.
What are the key properties of 4-[[5-[(3-chlorophenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[5-[(3-chlorophenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 400.89 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3-chlorophenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 6620610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).