2-(fluoromethylsulfonyl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole

C17H13F2NO4S3 — CID 70204757

IUPAC2-(fluoromethylsulfonyl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(-c2sc(S(=O)(=O)CF)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H13F2NO4S3/c1-26(21,22)14-8-4-12(5-9-14)16-15(11-2-6-13(19)7-3-11)20-17(25-16)27(23,24)10-18/h2-9H,10H2,1H3
InChIKeyIXEIEKWSKIJDIX-UHFFFAOYSA-N
MW429.49 g/mol
LogP3.72
Rot. Bonds5

About 2-(fluoromethylsulfonyl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole

2-(fluoromethylsulfonyl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole (PubChem CID 70204757) has the molecular formula C17H13F2NO4S3 and a molecular weight of 429.49 g/mol. Its IUPAC name is 2-(fluoromethylsulfonyl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(fluoromethylsulfonyl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
PubChem CID70204757
Molecular FormulaC17H13F2NO4S3
Molecular Weight429.49 g/mol
Exact Mass429.00
IUPAC Name2-(fluoromethylsulfonyl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(-c2sc(S(=O)(=O)CF)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H13F2NO4S3/c1-26(21,22)14-8-4-12(5-9-14)16-15(11-2-6-13(19)7-3-11)20-17(25-16)27(23,24)10-18/h2-9H,10H2,1H3
InChIKeyIXEIEKWSKIJDIX-UHFFFAOYSA-N
XLogP3.72
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethylsulfonyl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
The IUPAC name of 2-(fluoromethylsulfonyl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole (CID 70204757) is 2-(fluoromethylsulfonyl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-(fluoromethylsulfonyl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
The canonical SMILES for 2-(fluoromethylsulfonyl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole is CS(=O)(=O)c1ccc(-c2sc(S(=O)(=O)CF)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(fluoromethylsulfonyl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
The InChIKey is IXEIEKWSKIJDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO4S3/c1-26(21,22)14-8-4-12(5-9-14)16-15(11-2-6-13(19)7-3-11)20-17(25-16)27(23,24)10-18/h2-9H,10H2,1H3.
What are the key properties of 2-(fluoromethylsulfonyl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
2-(fluoromethylsulfonyl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole has a molecular weight of 429.49 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethylsulfonyl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole is sourced from PubChem (CID 70204757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).