2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid

C13H12ClIN2O2S — CID 107638521

IUPAC2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1csc(Nc2ccc(Cl)cc2I)n1
InChIInChI=1S/C13H12ClIN2O2S/c1-13(2,11(18)19)10-6-20-12(17-10)16-9-4-3-7(14)5-8(9)15/h3-6H,1-2H3,(H,16,17)(H,18,19)
InChIKeyOKDNFWYDRCKXSO-UHFFFAOYSA-N
MW422.68 g/mol
LogP4.51
Rot. Bonds4

About 2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid

2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid (PubChem CID 107638521) has the molecular formula C13H12ClIN2O2S and a molecular weight of 422.68 g/mol. Its IUPAC name is 2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid
PubChem CID107638521
Molecular FormulaC13H12ClIN2O2S
Molecular Weight422.68 g/mol
Exact Mass421.94
IUPAC Name2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1csc(Nc2ccc(Cl)cc2I)n1
InChIInChI=1S/C13H12ClIN2O2S/c1-13(2,11(18)19)10-6-20-12(17-10)16-9-4-3-7(14)5-8(9)15/h3-6H,1-2H3,(H,16,17)(H,18,19)
InChIKeyOKDNFWYDRCKXSO-UHFFFAOYSA-N
XLogP4.51
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.68
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]acetic acid
CID 107638526
2-[2-(2-bromo-3-chloroanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 103481833
N-(4-tert-butyl-1,3-thiazol-2-yl)-5-chloro-2-hydrazinylbenzamide
CID 62237022
methyl 2-(4-chloro-2-methylanilino)-1,3-thiazole-4-carboxylate
CID 114256663
methyl 2-(4-chloro-2-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 113307015
2-amino-N-(4-chloro-2-iodophenyl)-2-methylpropanamide
CID 107625511
2-[2-(4-fluoro-2-iodoanilino)-1,3-thiazol-4-yl]acetic acid
CID 80576564
2-[2-(2,5-dichloroanilino)-1,3-thiazol-4-yl]acetic acid
CID 75176643
2-bromo-N-(4-chloro-2-iodophenyl)-2-methylpropanamide
CID 107624939
4-chloro-N-(4-fluoro-2-iodophenyl)-1,3-thiazol-2-amine
CID 83155997
2-[2-(cyclobutylsulfonylamino)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 138673783
2-[2-(cyclopentylmethylamino)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 113369903

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid (CID 107638521) is 2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1csc(Nc2ccc(Cl)cc2I)n1.
What is the InChIKey of 2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid?
The InChIKey is OKDNFWYDRCKXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClIN2O2S/c1-13(2,11(18)19)10-6-20-12(17-10)16-9-4-3-7(14)5-8(9)15/h3-6H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid?
2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid has a molecular weight of 422.68 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 107638521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).