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

C16H13N3O2S — CID 44818115

IUPAC2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid
SMILESCc1cccc(Nc2nc(-c3ccncc3)c(C(=O)O)s2)c1
InChIInChI=1S/C16H13N3O2S/c1-10-3-2-4-12(9-10)18-16-19-13(14(22-16)15(20)21)11-5-7-17-8-6-11/h2-9H,1H3,(H,18,19)(H,20,21)
InChIKeyFNYKBFXZDCANIU-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.96
Rot. Bonds4

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

2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 44818115) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid
PubChem CID44818115
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid
SMILESCc1cccc(Nc2nc(-c3ccncc3)c(C(=O)O)s2)c1
InChIInChI=1S/C16H13N3O2S/c1-10-3-2-4-12(9-10)18-16-19-13(14(22-16)15(20)21)11-5-7-17-8-6-11/h2-9H,1H3,(H,18,19)(H,20,21)
InChIKeyFNYKBFXZDCANIU-UHFFFAOYSA-N
XLogP3.96
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid (CID 44818115) is 2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid is Cc1cccc(Nc2nc(-c3ccncc3)c(C(=O)O)s2)c1.
What is the InChIKey of 2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is FNYKBFXZDCANIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-10-3-2-4-12(9-10)18-16-19-13(14(22-16)15(20)21)11-5-7-17-8-6-11/h2-9H,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid?
2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 311.37 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 44818115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).