2-(4-ethylphenyl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole

C17H16N2OS2 — CID 78797805

IUPAC2-(4-ethylphenyl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole
SMILESCCc1ccc(-c2nc(CSc3cccc[n+]3[O-])cs2)cc1
InChIInChI=1S/C17H16N2OS2/c1-2-13-6-8-14(9-7-13)17-18-15(12-22-17)11-21-16-5-3-4-10-19(16)20/h3-10,12H,2,11H2,1H3
InChIKeyXNDRHPZUMPHDFE-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.30
Rot. Bonds5

About 2-(4-ethylphenyl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole

2-(4-ethylphenyl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole (PubChem CID 78797805) has the molecular formula C17H16N2OS2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(4-ethylphenyl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole
PubChem CID78797805
Molecular FormulaC17H16N2OS2
Molecular Weight328.46 g/mol
Exact Mass328.07
IUPAC Name2-(4-ethylphenyl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole
SMILESCCc1ccc(-c2nc(CSc3cccc[n+]3[O-])cs2)cc1
InChIInChI=1S/C17H16N2OS2/c1-2-13-6-8-14(9-7-13)17-18-15(12-22-17)11-21-16-5-3-4-10-19(16)20/h3-10,12H,2,11H2,1H3
InChIKeyXNDRHPZUMPHDFE-UHFFFAOYSA-N
XLogP4.30
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(4-ethylphenyl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole 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-ethylphenyl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(4-ethylphenyl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole (CID 78797805) is 2-(4-ethylphenyl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(4-ethylphenyl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(4-ethylphenyl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole is CCc1ccc(-c2nc(CSc3cccc[n+]3[O-])cs2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole?
The InChIKey is XNDRHPZUMPHDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS2/c1-2-13-6-8-14(9-7-13)17-18-15(12-22-17)11-21-16-5-3-4-10-19(16)20/h3-10,12H,2,11H2,1H3.
What are the key properties of 2-(4-ethylphenyl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole?
2-(4-ethylphenyl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole has a molecular weight of 328.46 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 78797805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).