3-methyl-5-(4-methylanilino)-1,2-thiazole-4-carboxylic acid

C12H12N2O2S — CID 79402442

IUPAC3-methyl-5-(4-methylanilino)-1,2-thiazole-4-carboxylic acid
SMILESCc1ccc(Nc2snc(C)c2C(=O)O)cc1
InChIInChI=1S/C12H12N2O2S/c1-7-3-5-9(6-4-7)13-11-10(12(15)16)8(2)14-17-11/h3-6,13H,1-2H3,(H,15,16)
InChIKeyXWDLZRQAWWMMAU-UHFFFAOYSA-N
MW248.31 g/mol
LogP3.20
Rot. Bonds3

About 3-methyl-5-(4-methylanilino)-1,2-thiazole-4-carboxylic acid

3-methyl-5-(4-methylanilino)-1,2-thiazole-4-carboxylic acid (PubChem CID 79402442) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-methyl-5-(4-methylanilino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(4-methylanilino)-1,2-thiazole-4-carboxylic acid
PubChem CID79402442
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name3-methyl-5-(4-methylanilino)-1,2-thiazole-4-carboxylic acid
SMILESCc1ccc(Nc2snc(C)c2C(=O)O)cc1
InChIInChI=1S/C12H12N2O2S/c1-7-3-5-9(6-4-7)13-11-10(12(15)16)8(2)14-17-11/h3-6,13H,1-2H3,(H,15,16)
InChIKeyXWDLZRQAWWMMAU-UHFFFAOYSA-N
XLogP3.20
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboxylic acid
CID 79402756
3-methyl-5-[(4-methylbenzoyl)amino]-1,2-thiazole-4-carboxylic acid
CID 60871159
5-[(6-methoxy-3-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402675
3-methyl-5-[(4-methylphenyl)sulfonylamino]-1,2-thiazole-4-carboxylic acid
CID 60868846
5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79403075
5-(3-fluoroanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79401895
N-[4-[(4-acetyl-3-methyl-1,2-thiazol-5-yl)amino]phenyl]acetamide
CID 79375479
5-(4-bromo-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 82860177
5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397206
1-[5-(4-iodoanilino)-3-methyl-1,2-thiazol-4-yl]ethanone
CID 79375577
5-(2-methoxy-5-methylanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402049
1-[5-(4-ethylanilino)-3-methyl-1,2-thiazol-4-yl]ethanone
CID 79375648

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-methylanilino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-(4-methylanilino)-1,2-thiazole-4-carboxylic acid (CID 79402442) is 3-methyl-5-(4-methylanilino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(4-methylanilino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-(4-methylanilino)-1,2-thiazole-4-carboxylic acid is Cc1ccc(Nc2snc(C)c2C(=O)O)cc1.
What is the InChIKey of 3-methyl-5-(4-methylanilino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is XWDLZRQAWWMMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-7-3-5-9(6-4-7)13-11-10(12(15)16)8(2)14-17-11/h3-6,13H,1-2H3,(H,15,16).
What are the key properties of 3-methyl-5-(4-methylanilino)-1,2-thiazole-4-carboxylic acid?
3-methyl-5-(4-methylanilino)-1,2-thiazole-4-carboxylic acid has a molecular weight of 248.31 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-methylanilino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79402442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).