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

C25H22FNO2S2 — CID 22912143

IUPAC4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(3-phenylpropyl)-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(-c2sc(CCCc3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H22FNO2S2/c1-31(28,29)22-16-12-20(13-17-22)25-24(19-10-14-21(26)15-11-19)27-23(30-25)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10-17H,5,8-9H2,1H3
InChIKeyHODUXBCOMHWQEN-UHFFFAOYSA-N
MW451.59 g/mol
LogP6.20
Rot. Bonds7

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

4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(3-phenylpropyl)-1,3-thiazole (PubChem CID 22912143) has the molecular formula C25H22FNO2S2 and a molecular weight of 451.59 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(3-phenylpropyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(3-phenylpropyl)-1,3-thiazole
PubChem CID22912143
Molecular FormulaC25H22FNO2S2
Molecular Weight451.59 g/mol
Exact Mass451.11
IUPAC Name4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(3-phenylpropyl)-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(-c2sc(CCCc3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H22FNO2S2/c1-31(28,29)22-16-12-20(13-17-22)25-24(19-10-14-21(26)15-11-19)27-23(30-25)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10-17H,5,8-9H2,1H3
InChIKeyHODUXBCOMHWQEN-UHFFFAOYSA-N
XLogP6.20
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(3-phenylpropyl)-1,3-thiazole?
The IUPAC name of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(3-phenylpropyl)-1,3-thiazole (CID 22912143) is 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(3-phenylpropyl)-1,3-thiazole.
What is the SMILES notation for 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(3-phenylpropyl)-1,3-thiazole?
The canonical SMILES for 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(3-phenylpropyl)-1,3-thiazole is CS(=O)(=O)c1ccc(-c2sc(CCCc3ccccc3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(3-phenylpropyl)-1,3-thiazole?
The InChIKey is HODUXBCOMHWQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO2S2/c1-31(28,29)22-16-12-20(13-17-22)25-24(19-10-14-21(26)15-11-19)27-23(30-25)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10-17H,5,8-9H2,1H3.
What are the key properties of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(3-phenylpropyl)-1,3-thiazole?
4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(3-phenylpropyl)-1,3-thiazole has a molecular weight of 451.59 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(3-phenylpropyl)-1,3-thiazole is sourced from PubChem (CID 22912143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).