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

C14H15ClN2O2S — CID 94777032

IUPAC3-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
SMILESCc1ccc(Nc2nc(C)c(CCC(=O)O)s2)cc1Cl
InChIInChI=1S/C14H15ClN2O2S/c1-8-3-4-10(7-11(8)15)17-14-16-9(2)12(20-14)5-6-13(18)19/h3-4,7H,5-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyCOFOOBMOUZYJTH-UHFFFAOYSA-N
MW310.81 g/mol
LogP4.17
Rot. Bonds5

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

3-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid (PubChem CID 94777032) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 3-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
PubChem CID94777032
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name3-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
SMILESCc1ccc(Nc2nc(C)c(CCC(=O)O)s2)cc1Cl
InChIInChI=1S/C14H15ClN2O2S/c1-8-3-4-10(7-11(8)15)17-14-16-9(2)12(20-14)5-6-13(18)19/h3-4,7H,5-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyCOFOOBMOUZYJTH-UHFFFAOYSA-N
XLogP4.17
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(3,4-dimethylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82161963
3-[2-(4-chloro-3-nitroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82162000
3-[2-(3-acetylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82162009
3-[2-(2-chloroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82161959
3-[4-methyl-2-(4-pyrrolidin-1-ylanilino)-1,3-thiazol-5-yl]propanoic acid
CID 82162027
2-[2-(3-chloro-4-methylanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 1001993
3-[4-methyl-2-(3-nitroanilino)-1,3-thiazol-5-yl]propanoic acid
CID 94777040
3-[4-methyl-2-(2-methylanilino)-1,3-thiazol-5-yl]propanoic acid
CID 82162004
3-[2-(4-iodo-2-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82162042
3-[4-methyl-2-(2,3,4-trifluoroanilino)-1,3-thiazol-5-yl]propanoic acid
CID 94777043
2-[2-(3-chloro-4-methylanilino)-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-5-yl]acetic acid
CID 89175734
3-(2-benzamido-4-methyl-1,3-thiazol-5-yl)propanoic acid
CID 82058794

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid (CID 94777032) is 3-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid is Cc1ccc(Nc2nc(C)c(CCC(=O)O)s2)cc1Cl.
What is the InChIKey of 3-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is COFOOBMOUZYJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-8-3-4-10(7-11(8)15)17-14-16-9(2)12(20-14)5-6-13(18)19/h3-4,7H,5-6H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid?
3-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 310.81 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 94777032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).