2-(4-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid

C12H9N3O2S — CID 80568771

IUPAC2-(4-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid
SMILESCN(c1ccc(C#N)cc1)c1nc(C(=O)O)cs1
InChIInChI=1S/C12H9N3O2S/c1-15(9-4-2-8(6-13)3-5-9)12-14-10(7-18-12)11(16)17/h2-5,7H,1H3,(H,16,17)
InChIKeyNWHYJWKJEVDPJH-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.48
Rot. Bonds3

About 2-(4-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid

2-(4-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid (PubChem CID 80568771) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-(4-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid
PubChem CID80568771
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name2-(4-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid
SMILESCN(c1ccc(C#N)cc1)c1nc(C(=O)O)cs1
InChIInChI=1S/C12H9N3O2S/c1-15(9-4-2-8(6-13)3-5-9)12-14-10(7-18-12)11(16)17/h2-5,7H,1H3,(H,16,17)
InChIKeyNWHYJWKJEVDPJH-UHFFFAOYSA-N
XLogP2.48
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(4-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid (CID 80568771) is 2-(4-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(4-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid is CN(c1ccc(C#N)cc1)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-(4-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is NWHYJWKJEVDPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c1-15(9-4-2-8(6-13)3-5-9)12-14-10(7-18-12)11(16)17/h2-5,7H,1H3,(H,16,17).
What are the key properties of 2-(4-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid?
2-(4-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 259.29 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 80568771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).