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

C20H14FNO2S3 — CID 67669491

IUPAC4-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-thiophen-2-yl-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(-c2sc(-c3cccs3)nc2-c2ccccc2F)cc1
InChIInChI=1S/C20H14FNO2S3/c1-27(23,24)14-10-8-13(9-11-14)19-18(15-5-2-3-6-16(15)21)22-20(26-19)17-7-4-12-25-17/h2-12H,1H3
InChIKeyJRVYCDIGUXJATL-UHFFFAOYSA-N
MW415.54 g/mol
LogP5.75
Rot. Bonds4

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

4-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-thiophen-2-yl-1,3-thiazole (PubChem CID 67669491) has the molecular formula C20H14FNO2S3 and a molecular weight of 415.54 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-thiophen-2-yl-1,3-thiazole.

Molecular Properties

Compound Name4-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-thiophen-2-yl-1,3-thiazole
PubChem CID67669491
Molecular FormulaC20H14FNO2S3
Molecular Weight415.54 g/mol
Exact Mass415.02
IUPAC Name4-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-thiophen-2-yl-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(-c2sc(-c3cccs3)nc2-c2ccccc2F)cc1
InChIInChI=1S/C20H14FNO2S3/c1-27(23,24)14-10-8-13(9-11-14)19-18(15-5-2-3-6-16(15)21)22-20(26-19)17-7-4-12-25-17/h2-12H,1H3
InChIKeyJRVYCDIGUXJATL-UHFFFAOYSA-N
XLogP5.75
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-thiophen-2-yl-1,3-thiazole?
The IUPAC name of 4-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-thiophen-2-yl-1,3-thiazole (CID 67669491) is 4-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-thiophen-2-yl-1,3-thiazole.
What is the SMILES notation for 4-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-thiophen-2-yl-1,3-thiazole?
The canonical SMILES for 4-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-thiophen-2-yl-1,3-thiazole is CS(=O)(=O)c1ccc(-c2sc(-c3cccs3)nc2-c2ccccc2F)cc1.
What is the InChIKey of 4-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-thiophen-2-yl-1,3-thiazole?
The InChIKey is JRVYCDIGUXJATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FNO2S3/c1-27(23,24)14-10-8-13(9-11-14)19-18(15-5-2-3-6-16(15)21)22-20(26-19)17-7-4-12-25-17/h2-12H,1H3.
What are the key properties of 4-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-thiophen-2-yl-1,3-thiazole?
4-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-thiophen-2-yl-1,3-thiazole has a molecular weight of 415.54 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-thiophen-2-yl-1,3-thiazole is sourced from PubChem (CID 67669491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).