2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxylic acid

C12H12N2O2S — CID 79024072

IUPAC2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(Nc2nc(C(=O)O)cs2)cc1C
InChIInChI=1S/C12H12N2O2S/c1-7-3-4-9(5-8(7)2)13-12-14-10(6-17-12)11(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyGULAJSGBIHMBJM-UHFFFAOYSA-N
MW248.31 g/mol
LogP3.20
Rot. Bonds3

About 2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxylic acid

2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxylic acid (PubChem CID 79024072) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxylic acid
PubChem CID79024072
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(Nc2nc(C(=O)O)cs2)cc1C
InChIInChI=1S/C12H12N2O2S/c1-7-3-4-9(5-8(7)2)13-12-14-10(6-17-12)11(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyGULAJSGBIHMBJM-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

azepan-1-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone
CID 35263044
N-benzyl-2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxamide
CID 5140917
N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxamide
CID 5023632
2-(4-tert-butylanilino)-1,3-thiazole-4-carboxylic acid
CID 79023863
3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone
CID 4676910
N-[2-(diethylamino)ethyl]-2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxamide
CID 3911323
2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 104781916
4-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylbenzoic acid
CID 79398841
2-(1,3-benzothiazol-6-ylamino)-1,3-thiazole-4-carboxylic acid
CID 107806763
2-(4-ethoxycarbonylanilino)-1,3-thiazole-4-carboxylic acid
CID 82030598
N-(3,4-dimethylphenyl)-4-phenyl-1,3-thiazol-2-amine
CID 753967
2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylic acid
CID 59802438

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxylic acid (CID 79024072) is 2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxylic acid is Cc1ccc(Nc2nc(C(=O)O)cs2)cc1C.
What is the InChIKey of 2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is GULAJSGBIHMBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-7-3-4-9(5-8(7)2)13-12-14-10(6-17-12)11(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxylic acid?
2-(3,4-dimethylanilino)-1,3-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 2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 79024072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).