(3-bromophenyl)-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methanone

C23H15BrFNO3S2 — CID 70204829

IUPAC(3-bromophenyl)-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methanone
SMILESCS(=O)(=O)c1ccc(-c2sc(C(=O)c3cccc(Br)c3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H15BrFNO3S2/c1-31(28,29)19-11-7-15(8-12-19)22-20(14-5-9-18(25)10-6-14)26-23(30-22)21(27)16-3-2-4-17(24)13-16/h2-13H,1H3
InChIKeyBWAPJBQXNYEBHJ-UHFFFAOYSA-N
MW516.41 g/mol
LogP6.01
Rot. Bonds5

About (3-bromophenyl)-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methanone

(3-bromophenyl)-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methanone (PubChem CID 70204829) has the molecular formula C23H15BrFNO3S2 and a molecular weight of 516.41 g/mol. Its IUPAC name is (3-bromophenyl)-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methanone
PubChem CID70204829
Molecular FormulaC23H15BrFNO3S2
Molecular Weight516.41 g/mol
Exact Mass514.97
IUPAC Name(3-bromophenyl)-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methanone
SMILESCS(=O)(=O)c1ccc(-c2sc(C(=O)c3cccc(Br)c3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H15BrFNO3S2/c1-31(28,29)19-11-7-15(8-12-19)22-20(14-5-9-18(25)10-6-14)26-23(30-22)21(27)16-3-2-4-17(24)13-16/h2-13H,1H3
InChIKeyBWAPJBQXNYEBHJ-UHFFFAOYSA-N
XLogP6.01
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.41
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methanone?
The IUPAC name of (3-bromophenyl)-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methanone (CID 70204829) is (3-bromophenyl)-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methanone is CS(=O)(=O)c1ccc(-c2sc(C(=O)c3cccc(Br)c3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of (3-bromophenyl)-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methanone?
The InChIKey is BWAPJBQXNYEBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrFNO3S2/c1-31(28,29)19-11-7-15(8-12-19)22-20(14-5-9-18(25)10-6-14)26-23(30-22)21(27)16-3-2-4-17(24)13-16/h2-13H,1H3.
What are the key properties of (3-bromophenyl)-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methanone?
(3-bromophenyl)-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methanone has a molecular weight of 516.41 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methanone is sourced from PubChem (CID 70204829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).