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

C14H16N2O2S — CID 79402756

IUPAC3-methyl-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(Nc2ccc(C(C)C)cc2)c1C(=O)O
InChIInChI=1S/C14H16N2O2S/c1-8(2)10-4-6-11(7-5-10)15-13-12(14(17)18)9(3)16-19-13/h4-8,15H,1-3H3,(H,17,18)
InChIKeyMCFUSQUXZUDBEV-UHFFFAOYSA-N
MW276.36 g/mol
LogP4.02
Rot. Bonds4

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

3-methyl-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboxylic acid (PubChem CID 79402756) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-methyl-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboxylic acid
PubChem CID79402756
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name3-methyl-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(Nc2ccc(C(C)C)cc2)c1C(=O)O
InChIInChI=1S/C14H16N2O2S/c1-8(2)10-4-6-11(7-5-10)15-13-12(14(17)18)9(3)16-19-13/h4-8,15H,1-3H3,(H,17,18)
InChIKeyMCFUSQUXZUDBEV-UHFFFAOYSA-N
XLogP4.02
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-(4-methylanilino)-1,2-thiazole-4-carboxylic acid
CID 79402442
3-methyl-5-(methylamino)-N-(4-propan-2-ylphenyl)-1,2-thiazole-4-carboxamide
CID 25391715
5-[(6-methoxy-3-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402675
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
3-methyl-5-[(4-methylbenzoyl)amino]-1,2-thiazole-4-carboxylic acid
CID 60871159
3-methyl-5-(1-phenylpropylamino)-1,2-thiazole-4-carboxylic acid
CID 79402765
5-[(3,5-dibromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 107971278
5-[(3-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60868992
4-methyl-2-(4-propan-2-ylanilino)pyrimidine-5-carboxylic acid
CID 83181873
3-methyl-5-[[2-(propan-2-ylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid
CID 79402493
3-methyl-5-(1-pyrrolidin-1-ylpropan-2-ylamino)-1,2-thiazole-4-carboxylic acid
CID 79402857

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboxylic acid (CID 79402756) is 3-methyl-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboxylic acid is Cc1nsc(Nc2ccc(C(C)C)cc2)c1C(=O)O.
What is the InChIKey of 3-methyl-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is MCFUSQUXZUDBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-8(2)10-4-6-11(7-5-10)15-13-12(14(17)18)9(3)16-19-13/h4-8,15H,1-3H3,(H,17,18).
What are the key properties of 3-methyl-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboxylic acid?
3-methyl-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79402756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).