2-(4-methyl-4H-azepin-6-yl)-1,3-thiazole-4-carboxylic acid

C11H10N2O2S — CID 142225927

IUPAC2-(4-methyl-4H-azepin-6-yl)-1,3-thiazole-4-carboxylic acid
SMILESCC1C=CN=CC(c2nc(C(=O)O)cs2)=C1
InChIInChI=1S/C11H10N2O2S/c1-7-2-3-12-5-8(4-7)10-13-9(6-16-10)11(14)15/h2-7H,1H3,(H,14,15)
InChIKeyUXHSFXLZVMMTHB-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.46
Rot. Bonds2

About 2-(4-methyl-4H-azepin-6-yl)-1,3-thiazole-4-carboxylic acid

2-(4-methyl-4H-azepin-6-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 142225927) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 2-(4-methyl-4H-azepin-6-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-methyl-4H-azepin-6-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID142225927
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name2-(4-methyl-4H-azepin-6-yl)-1,3-thiazole-4-carboxylic acid
SMILESCC1C=CN=CC(c2nc(C(=O)O)cs2)=C1
InChIInChI=1S/C11H10N2O2S/c1-7-2-3-12-5-8(4-7)10-13-9(6-16-10)11(14)15/h2-7H,1H3,(H,14,15)
InChIKeyUXHSFXLZVMMTHB-UHFFFAOYSA-N
XLogP2.46
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-methyl-4H-azepin-6-yl)-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-4H-azepin-6-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(4-methyl-4H-azepin-6-yl)-1,3-thiazole-4-carboxylic acid (CID 142225927) is 2-(4-methyl-4H-azepin-6-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-methyl-4H-azepin-6-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(4-methyl-4H-azepin-6-yl)-1,3-thiazole-4-carboxylic acid is CC1C=CN=CC(c2nc(C(=O)O)cs2)=C1.
What is the InChIKey of 2-(4-methyl-4H-azepin-6-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is UXHSFXLZVMMTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-7-2-3-12-5-8(4-7)10-13-9(6-16-10)11(14)15/h2-7H,1H3,(H,14,15).
What are the key properties of 2-(4-methyl-4H-azepin-6-yl)-1,3-thiazole-4-carboxylic acid?
2-(4-methyl-4H-azepin-6-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 234.28 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-4H-azepin-6-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 142225927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).