2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole

C25H21BrFNO2S2 — CID 22912100

IUPAC2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(-c2sc(CCCc3ccc(Br)cc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H21BrFNO2S2/c1-32(29,30)22-15-9-19(10-16-22)25-24(18-7-13-21(27)14-8-18)28-23(31-25)4-2-3-17-5-11-20(26)12-6-17/h5-16H,2-4H2,1H3
InChIKeyZFYZGEYHPXPYJH-UHFFFAOYSA-N
MW530.48 g/mol
LogP6.96
Rot. Bonds7

About 2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole

2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole (PubChem CID 22912100) has the molecular formula C25H21BrFNO2S2 and a molecular weight of 530.48 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
PubChem CID22912100
Molecular FormulaC25H21BrFNO2S2
Molecular Weight530.48 g/mol
Exact Mass529.02
IUPAC Name2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(-c2sc(CCCc3ccc(Br)cc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H21BrFNO2S2/c1-32(29,30)22-15-9-19(10-16-22)25-24(18-7-13-21(27)14-8-18)28-23(31-25)4-2-3-17-5-11-20(26)12-6-17/h5-16H,2-4H2,1H3
InChIKeyZFYZGEYHPXPYJH-UHFFFAOYSA-N
XLogP6.96
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.48
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
The IUPAC name of 2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole (CID 22912100) is 2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
The canonical SMILES for 2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole is CS(=O)(=O)c1ccc(-c2sc(CCCc3ccc(Br)cc3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
The InChIKey is ZFYZGEYHPXPYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrFNO2S2/c1-32(29,30)22-15-9-19(10-16-22)25-24(18-7-13-21(27)14-8-18)28-23(31-25)4-2-3-17-5-11-20(26)12-6-17/h5-16H,2-4H2,1H3.
What are the key properties of 2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole has a molecular weight of 530.48 g/mol, XLogP of 6.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole is sourced from PubChem (CID 22912100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).