2-(4-fluorophenyl)-5-methyl-4-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium

C22H20FN2S+ — CID 123629922

IUPAC2-(4-fluorophenyl)-5-methyl-4-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium
SMILESCc1cc(C)c(C)c(-c2c3nc(-c4ccc(F)cc4)sc3cc[n+]2C)c1
InChIInChI=1S/C22H20FN2S/c1-13-11-14(2)15(3)18(12-13)21-20-19(9-10-25(21)4)26-22(24-20)16-5-7-17(23)8-6-16/h5-12H,1-4H3/q+1
InChIKeyLQSWCYLYMYTCSW-UHFFFAOYSA-N
MW363.48 g/mol
LogP5.52
Rot. Bonds2

About 2-(4-fluorophenyl)-5-methyl-4-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium

2-(4-fluorophenyl)-5-methyl-4-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium (PubChem CID 123629922) has the molecular formula C22H20FN2S+ and a molecular weight of 363.48 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-methyl-4-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-methyl-4-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium
PubChem CID123629922
Molecular FormulaC22H20FN2S+
Molecular Weight363.48 g/mol
Exact Mass363.13
IUPAC Name2-(4-fluorophenyl)-5-methyl-4-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium
SMILESCc1cc(C)c(C)c(-c2c3nc(-c4ccc(F)cc4)sc3cc[n+]2C)c1
InChIInChI=1S/C22H20FN2S/c1-13-11-14(2)15(3)18(12-13)21-20-19(9-10-25(21)4)26-22(24-20)16-5-7-17(23)8-6-16/h5-12H,1-4H3/q+1
InChIKeyLQSWCYLYMYTCSW-UHFFFAOYSA-N
XLogP5.52
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.48
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-methyl-4-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium?
The IUPAC name of 2-(4-fluorophenyl)-5-methyl-4-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium (CID 123629922) is 2-(4-fluorophenyl)-5-methyl-4-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium.
What is the SMILES notation for 2-(4-fluorophenyl)-5-methyl-4-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium?
The canonical SMILES for 2-(4-fluorophenyl)-5-methyl-4-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium is Cc1cc(C)c(C)c(-c2c3nc(-c4ccc(F)cc4)sc3cc[n+]2C)c1.
What is the InChIKey of 2-(4-fluorophenyl)-5-methyl-4-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium?
The InChIKey is LQSWCYLYMYTCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN2S/c1-13-11-14(2)15(3)18(12-13)21-20-19(9-10-25(21)4)26-22(24-20)16-5-7-17(23)8-6-16/h5-12H,1-4H3/q+1.
What are the key properties of 2-(4-fluorophenyl)-5-methyl-4-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium?
2-(4-fluorophenyl)-5-methyl-4-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium has a molecular weight of 363.48 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-methyl-4-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium is sourced from PubChem (CID 123629922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).