4-[[2-[2-(4-chloro-2,5-dimethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid

C22H22ClN3O6S — CID 4220523

IUPAC4-[[2-[2-(4-chloro-2,5-dimethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESCCN1C(=O)C(CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cc(OC)c(Cl)cc1OC
InChIInChI=1S/C22H22ClN3O6S/c1-4-26-20(28)18(11-19(27)24-13-7-5-12(6-8-13)21(29)30)33-22(26)25-15-10-16(31-2)14(23)9-17(15)32-3/h5-10,18H,4,11H2,1-3H3,(H,24,27)(H,29,30)/b25-22-
InChIKeyODIYZGKYUIILJP-LVWGJNHUSA-N
MW491.95 g/mol
LogP4.04
Rot. Bonds8

About 4-[[2-[2-(4-chloro-2,5-dimethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid

4-[[2-[2-(4-chloro-2,5-dimethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (PubChem CID 4220523) has the molecular formula C22H22ClN3O6S and a molecular weight of 491.95 g/mol. Its IUPAC name is 4-[[2-[2-(4-chloro-2,5-dimethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-(4-chloro-2,5-dimethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
PubChem CID4220523
Molecular FormulaC22H22ClN3O6S
Molecular Weight491.95 g/mol
Exact Mass491.09
IUPAC Name4-[[2-[2-(4-chloro-2,5-dimethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESCCN1C(=O)C(CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cc(OC)c(Cl)cc1OC
InChIInChI=1S/C22H22ClN3O6S/c1-4-26-20(28)18(11-19(27)24-13-7-5-12(6-8-13)21(29)30)33-22(26)25-15-10-16(31-2)14(23)9-17(15)32-3/h5-10,18H,4,11H2,1-3H3,(H,24,27)(H,29,30)/b25-22-
InChIKeyODIYZGKYUIILJP-LVWGJNHUSA-N
XLogP4.04
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.95
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[2-[2-(4-chloro-2,5-dimethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]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

4-[[2-[(5S)-2-(2-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 1498403
4-[[2-[2-(2-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 3136254
4-[[2-[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 4024054
2-[2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide
CID 21368848
2-[(5S)-3-ethyl-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide
CID 41242525
2-[2-(5-chloro-2-methoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 45143212
N-(3-ethoxyphenyl)-2-[3-ethyl-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 3941970
2-(3-ethyl-2-naphthalen-1-ylimino-4-oxo-1,3-thiazolidin-5-yl)-N-phenylacetamide
CID 21368928
N-(4-chlorophenyl)-2-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 21368670
2-[(5S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 26077146
2-[(5R)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 26077143
N-(4-ethoxyphenyl)-2-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetamide
CID 21368527

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(4-chloro-2,5-dimethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[2-(4-chloro-2,5-dimethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (CID 4220523) is 4-[[2-[2-(4-chloro-2,5-dimethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[2-(4-chloro-2,5-dimethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[2-(4-chloro-2,5-dimethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is CCN1C(=O)C(CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cc(OC)c(Cl)cc1OC.
What is the InChIKey of 4-[[2-[2-(4-chloro-2,5-dimethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The InChIKey is ODIYZGKYUIILJP-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H22ClN3O6S/c1-4-26-20(28)18(11-19(27)24-13-7-5-12(6-8-13)21(29)30)33-22(26)25-15-10-16(31-2)14(23)9-17(15)32-3/h5-10,18H,4,11H2,1-3H3,(H,24,27)(H,29,30)/b25-22-.
What are the key properties of 4-[[2-[2-(4-chloro-2,5-dimethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
4-[[2-[2-(4-chloro-2,5-dimethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid has a molecular weight of 491.95 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(4-chloro-2,5-dimethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 4220523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).