2-[[4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid

C19H16ClIN2O2S — CID 88947797

IUPAC2-[[4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid
SMILESCc1ccc(-c2csc(NC(Cc3ccc(I)cc3)C(=O)O)n2)cc1Cl
InChIInChI=1S/C19H16ClIN2O2S/c1-11-2-5-13(9-15(11)20)17-10-26-19(23-17)22-16(18(24)25)8-12-3-6-14(21)7-4-12/h2-7,9-10,16H,8H2,1H3,(H,22,23)(H,24,25)
InChIKeyBVNPHGOBRLWDDX-UHFFFAOYSA-N
MW498.77 g/mol
LogP5.48
Rot. Bonds6

About 2-[[4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid

2-[[4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid (PubChem CID 88947797) has the molecular formula C19H16ClIN2O2S and a molecular weight of 498.77 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid
PubChem CID88947797
Molecular FormulaC19H16ClIN2O2S
Molecular Weight498.77 g/mol
Exact Mass497.97
IUPAC Name2-[[4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid
SMILESCc1ccc(-c2csc(NC(Cc3ccc(I)cc3)C(=O)O)n2)cc1Cl
InChIInChI=1S/C19H16ClIN2O2S/c1-11-2-5-13(9-15(11)20)17-10-26-19(23-17)22-16(18(24)25)8-12-3-6-14(21)7-4-12/h2-7,9-10,16H,8H2,1H3,(H,22,23)(H,24,25)
InChIKeyBVNPHGOBRLWDDX-UHFFFAOYSA-N
XLogP5.48
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.77
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic 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

2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid
CID 130234908
3-(4-bromophenyl)-2-[[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 130234909
3-phenyl-2-[[4-(4-phenylmethoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 58629361
3-(3-chloro-4-methylphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 18267524
2-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 43627750
methyl (2S)-3-(4-hydroxyphenyl)-2-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoate
CID 86606580
4-(4-iodophenyl)-N-propan-2-yl-1,3-thiazol-2-amine
CID 103601292
4-(3,4-dimethylphenyl)-N-propan-2-yl-1,3-thiazol-2-amine
CID 8878327
N-(3-chloro-4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-amine
CID 23804659
2,2-dichloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 4072325
N-(3-chloro-4-methylphenyl)-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 2859307
1-(3-chloro-4-methylphenyl)-3-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea
CID 122286290

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid?
The IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid (CID 88947797) is 2-[[4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid.
What is the SMILES notation for 2-[[4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid?
The canonical SMILES for 2-[[4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid is Cc1ccc(-c2csc(NC(Cc3ccc(I)cc3)C(=O)O)n2)cc1Cl.
What is the InChIKey of 2-[[4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid?
The InChIKey is BVNPHGOBRLWDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClIN2O2S/c1-11-2-5-13(9-15(11)20)17-10-26-19(23-17)22-16(18(24)25)8-12-3-6-14(21)7-4-12/h2-7,9-10,16H,8H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid?
2-[[4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid has a molecular weight of 498.77 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid is sourced from PubChem (CID 88947797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).