4-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium-5-thiolate

C17H14FNOS2 — CID 50901858

IUPAC4-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium-5-thiolate
SMILESCOc1ccc(-c2sc([S-])c(-c3ccc(F)cc3)[n+]2C)cc1
InChIInChI=1S/C17H14FNOS2/c1-19-15(11-3-7-13(18)8-4-11)17(21)22-16(19)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3
InChIKeyZDLVBHPSCUOHNE-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.96
Rot. Bonds3

About 4-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium-5-thiolate

4-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium-5-thiolate (PubChem CID 50901858) has the molecular formula C17H14FNOS2 and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium-5-thiolate.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium-5-thiolate
PubChem CID50901858
Molecular FormulaC17H14FNOS2
Molecular Weight331.44 g/mol
Exact Mass331.05
IUPAC Name4-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium-5-thiolate
SMILESCOc1ccc(-c2sc([S-])c(-c3ccc(F)cc3)[n+]2C)cc1
InChIInChI=1S/C17H14FNOS2/c1-19-15(11-3-7-13(18)8-4-11)17(21)22-16(19)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3
InChIKeyZDLVBHPSCUOHNE-UHFFFAOYSA-N
XLogP3.96
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium-5-thiolate
CID 50901856
2-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium-5-olate
CID 50901848
difluoromethane;1-fluoro-4-methoxybenzene
CID 157211198
2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,6-dimethylpyridin-1-ium
CID 154594189
4-(4-methoxyphenyl)-3,5-dimethyl-1,3-thiazol-3-ium-2-amine iodide
CID 154879189
CID 171543141
CID 171543141
1-[5-(4-fluorophenyl)-4-(4-methoxyphenyl)thiophen-2-yl]ethanone
CID 23372664
1,3-difluoro-5-(4-methoxyphenyl)benzene
CID 11499528
1,3-bis(4-fluorophenyl)-5-methoxybenzene
CID 137385203
2-(4-fluorophenyl)-5-[4-(4-methoxyphenyl)phenyl]-1,3,4-oxadiazole
CID 102032251
1-[2,2-difluoro-1-(4-fluorophenyl)ethenyl]-4-methoxybenzene
CID 11623099
2-fluoro-1-(4-fluorophenyl)-4-methoxybenzene
CID 46312221

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium-5-thiolate?
The IUPAC name of 4-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium-5-thiolate (CID 50901858) is 4-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium-5-thiolate.
What is the SMILES notation for 4-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium-5-thiolate?
The canonical SMILES for 4-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium-5-thiolate is COc1ccc(-c2sc([S-])c(-c3ccc(F)cc3)[n+]2C)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium-5-thiolate?
The InChIKey is ZDLVBHPSCUOHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNOS2/c1-19-15(11-3-7-13(18)8-4-11)17(21)22-16(19)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium-5-thiolate?
4-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium-5-thiolate has a molecular weight of 331.44 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium-5-thiolate is sourced from PubChem (CID 50901858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).