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

C13H14N2O2S — CID 115423841

IUPAC2-(N,4-dimethylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(N(C)c2nc(C(=O)O)c(C)s2)cc1
InChIInChI=1S/C13H14N2O2S/c1-8-4-6-10(7-5-8)15(3)13-14-11(12(16)17)9(2)18-13/h4-7H,1-3H3,(H,16,17)
InChIKeyAEAGWCOMMJHYIK-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.23
Rot. Bonds3

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

2-(N,4-dimethylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 115423841) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-(N,4-dimethylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(N,4-dimethylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID115423841
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-(N,4-dimethylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(N(C)c2nc(C(=O)O)c(C)s2)cc1
InChIInChI=1S/C13H14N2O2S/c1-8-4-6-10(7-5-8)15(3)13-14-11(12(16)17)9(2)18-13/h4-7H,1-3H3,(H,16,17)
InChIKeyAEAGWCOMMJHYIK-UHFFFAOYSA-N
XLogP3.23
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(N,4-dimethylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(N,4-dimethylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid (CID 115423841) is 2-(N,4-dimethylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(N,4-dimethylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(N,4-dimethylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid is Cc1ccc(N(C)c2nc(C(=O)O)c(C)s2)cc1.
What is the InChIKey of 2-(N,4-dimethylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is AEAGWCOMMJHYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-8-4-6-10(7-5-8)15(3)13-14-11(12(16)17)9(2)18-13/h4-7H,1-3H3,(H,16,17).
What are the key properties of 2-(N,4-dimethylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid?
2-(N,4-dimethylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N,4-dimethylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115423841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).