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

C21H17BrN2O4S — CID 18824298

IUPAC4-[[5-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC=CCN1C(=O)C(CC(=O)c2ccc(Br)cc2)S/C1=N\c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H17BrN2O4S/c1-2-11-24-19(26)18(12-17(25)13-3-7-15(22)8-4-13)29-21(24)23-16-9-5-14(6-10-16)20(27)28/h2-10,18H,1,11-12H2,(H,27,28)/b23-21-
InChIKeyLVRFITMHJXDAQI-LNVKXUELSA-N
MW473.35 g/mol
LogP4.54
Rot. Bonds7

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

4-[[5-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 18824298) has the molecular formula C21H17BrN2O4S and a molecular weight of 473.35 g/mol. Its IUPAC name is 4-[[5-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID18824298
Molecular FormulaC21H17BrN2O4S
Molecular Weight473.35 g/mol
Exact Mass472.01
IUPAC Name4-[[5-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC=CCN1C(=O)C(CC(=O)c2ccc(Br)cc2)S/C1=N\c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H17BrN2O4S/c1-2-11-24-19(26)18(12-17(25)13-3-7-15(22)8-4-13)29-21(24)23-16-9-5-14(6-10-16)20(27)28/h2-10,18H,1,11-12H2,(H,27,28)/b23-21-
InChIKeyLVRFITMHJXDAQI-LNVKXUELSA-N
XLogP4.54
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-2-(4-fluorophenyl)imino-5-[2-(4-fluorophenyl)-2-oxoethyl]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 8002799
4-[[5-(2-acetyloxyethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18824510
4-[[(5S)-5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 1354899
4-[[5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 2875654
N-(4-acetylphenyl)-2-(4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetamide
CID 42990608
N-(4-methylphenyl)-2-[(5S)-2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 8715863
N-(4-fluorophenyl)-2-[(5S)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 1299861
4-[[3-(furan-2-ylmethyl)-4-oxo-5-phenacyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18830429
2-[2-(4-acetylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-ethylphenyl)acetamide
CID 3290366
N-(2,6-dimethylphenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 2185030
N-(2-fluorophenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 7974103
N-(4-fluorophenyl)-2-(4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetamide
CID 42990606

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[5-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 18824298) is 4-[[5-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[5-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[5-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is C=CCN1C(=O)C(CC(=O)c2ccc(Br)cc2)S/C1=N\c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is LVRFITMHJXDAQI-LNVKXUELSA-N. The full InChI is InChI=1S/C21H17BrN2O4S/c1-2-11-24-19(26)18(12-17(25)13-3-7-15(22)8-4-13)29-21(24)23-16-9-5-14(6-10-16)20(27)28/h2-10,18H,1,11-12H2,(H,27,28)/b23-21-.
What are the key properties of 4-[[5-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[5-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 473.35 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 18824298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).