3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]pyridine-2-carboxylic acid

C12H12N2O3S — CID 106926190

IUPAC3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]pyridine-2-carboxylic acid
SMILESCc1nc(SCc2cccnc2C(=O)O)oc1C
InChIInChI=1S/C12H12N2O3S/c1-7-8(2)17-12(14-7)18-6-9-4-3-5-13-10(9)11(15)16/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyWWMLGEQYDKYHTI-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.68
Rot. Bonds4

About 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]pyridine-2-carboxylic acid

3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]pyridine-2-carboxylic acid (PubChem CID 106926190) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]pyridine-2-carboxylic acid
PubChem CID106926190
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]pyridine-2-carboxylic acid
SMILESCc1nc(SCc2cccnc2C(=O)O)oc1C
InChIInChI=1S/C12H12N2O3S/c1-7-8(2)17-12(14-7)18-6-9-4-3-5-13-10(9)11(15)16/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyWWMLGEQYDKYHTI-UHFFFAOYSA-N
XLogP2.68
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]pyridine-2-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 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]pyridine-2-carboxylic acid (CID 106926190) is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]pyridine-2-carboxylic acid is Cc1nc(SCc2cccnc2C(=O)O)oc1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]pyridine-2-carboxylic acid?
The InChIKey is WWMLGEQYDKYHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-7-8(2)17-12(14-7)18-6-9-4-3-5-13-10(9)11(15)16/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]pyridine-2-carboxylic acid?
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]pyridine-2-carboxylic acid has a molecular weight of 264.31 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 106926190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).