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

C15H18N2O2S — CID 82161963

IUPAC3-[2-(3,4-dimethylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
SMILESCc1ccc(Nc2nc(C)c(CCC(=O)O)s2)cc1C
InChIInChI=1S/C15H18N2O2S/c1-9-4-5-12(8-10(9)2)17-15-16-11(3)13(20-15)6-7-14(18)19/h4-5,8H,6-7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyNOJBADRBSRLDBK-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.83
Rot. Bonds5

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

3-[2-(3,4-dimethylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid (PubChem CID 82161963) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-[2-(3,4-dimethylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3,4-dimethylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
PubChem CID82161963
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name3-[2-(3,4-dimethylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
SMILESCc1ccc(Nc2nc(C)c(CCC(=O)O)s2)cc1C
InChIInChI=1S/C15H18N2O2S/c1-9-4-5-12(8-10(9)2)17-15-16-11(3)13(20-15)6-7-14(18)19/h4-5,8H,6-7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyNOJBADRBSRLDBK-UHFFFAOYSA-N
XLogP3.83
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 94777032
3-[2-(3-acetylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82162009
3-[4-methyl-2-(3-nitroanilino)-1,3-thiazol-5-yl]propanoic acid
CID 94777040
3-[2-(4-chloro-3-nitroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82162000
3-[4-methyl-2-(2-methylanilino)-1,3-thiazol-5-yl]propanoic acid
CID 82162004
3-[4-methyl-2-(4-pyrrolidin-1-ylanilino)-1,3-thiazol-5-yl]propanoic acid
CID 82162027
3-[2-(4-iodo-2-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82162042
3-[2-(2-chloroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82161959
3-[4-methyl-2-(2,3,4-trifluoroanilino)-1,3-thiazol-5-yl]propanoic acid
CID 94777043
3-(2-benzamido-4-methyl-1,3-thiazol-5-yl)propanoic acid
CID 82058794
3-[2-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 94760768
2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxylic acid
CID 79024072

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-(3,4-dimethylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid (CID 82161963) is 3-[2-(3,4-dimethylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(3,4-dimethylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(3,4-dimethylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid is Cc1ccc(Nc2nc(C)c(CCC(=O)O)s2)cc1C.
What is the InChIKey of 3-[2-(3,4-dimethylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is NOJBADRBSRLDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-9-4-5-12(8-10(9)2)17-15-16-11(3)13(20-15)6-7-14(18)19/h4-5,8H,6-7H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-(3,4-dimethylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid?
3-[2-(3,4-dimethylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 290.39 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 82161963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).