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'}

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Related Compounds

2-(5-methylfuran-2-yl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole
CID 46445342
2-(furan-2-yl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole
CID 47141927
2-(4-ethylphenyl)-4-(ethylsulfanylmethyl)-1,3-thiazole
CID 145363293
2-(4-ethylphenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole
CID 8565023
4-ethyl-2-phenyl-1,3-thiazole
CID 5324799
2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline
CID 43248905
ethane;4-ethyl-2-phenyl-1,3-thiazole
CID 91427044
4-ethyl-2-phenyl-1,3-thiazole;dihydrochloride
CID 118514483
4-(2-chloroethyl)-2-(4-ethylphenyl)-1,3-thiazole
CID 82087844
2-(4-ethylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 46516089
4-[[5-[1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19638936
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 18593828

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).