3-[2-(2-chloroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid

C13H13ClN2O2S — CID 82161959

IUPAC3-[2-(2-chloroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
SMILESCc1nc(Nc2ccccc2Cl)sc1CCC(=O)O
InChIInChI=1S/C13H13ClN2O2S/c1-8-11(6-7-12(17)18)19-13(15-8)16-10-5-3-2-4-9(10)14/h2-5H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyKRFZEHHXJYHNEM-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.87
Rot. Bonds5

About 3-[2-(2-chloroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid

3-[2-(2-chloroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid (PubChem CID 82161959) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 3-[2-(2-chloroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-chloroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
PubChem CID82161959
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name3-[2-(2-chloroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
SMILESCc1nc(Nc2ccccc2Cl)sc1CCC(=O)O
InChIInChI=1S/C13H13ClN2O2S/c1-8-11(6-7-12(17)18)19-13(15-8)16-10-5-3-2-4-9(10)14/h2-5H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyKRFZEHHXJYHNEM-UHFFFAOYSA-N
XLogP3.87
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-methyl-2-(2-methylanilino)-1,3-thiazol-5-yl]propanoic acid
CID 82162004
3-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 94777032
3-[4-methyl-2-(2,3,4-trifluoroanilino)-1,3-thiazol-5-yl]propanoic acid
CID 94777043
3-[2-(4-iodo-2-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82162042
3-(2-benzamido-4-methyl-1,3-thiazol-5-yl)propanoic acid
CID 82058794
2-[4-methyl-2-(naphthalen-1-ylamino)-1,3-thiazol-5-yl]acetic acid
CID 82065133
3-[2-(3,4-dimethylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82161963
3-[2-(3-acetylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82162009
3-[2-(4-chloro-3-nitroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82162000
methyl 2-(2-chloroanilino)-4-methyl-1,3-thiazole-5-carboxylate
CID 78916398
3-[4-methyl-2-(4-pyrrolidin-1-ylanilino)-1,3-thiazol-5-yl]propanoic acid
CID 82162027
3-[4-methyl-2-(3-nitroanilino)-1,3-thiazol-5-yl]propanoic acid
CID 94777040

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-(2-chloroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid (CID 82161959) is 3-[2-(2-chloroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2-chloroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(2-chloroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid is Cc1nc(Nc2ccccc2Cl)sc1CCC(=O)O.
What is the InChIKey of 3-[2-(2-chloroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is KRFZEHHXJYHNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-8-11(6-7-12(17)18)19-13(15-8)16-10-5-3-2-4-9(10)14/h2-5H,6-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[2-(2-chloroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid?
3-[2-(2-chloroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 296.78 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 82161959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).