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

C20H20FNO2S2 — CID 22911749

IUPAC2-tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
SMILESCC(C)(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C20H20FNO2S2/c1-20(2,3)19-22-17(13-5-9-15(21)10-6-13)18(25-19)14-7-11-16(12-8-14)26(4,23)24/h5-12H,1-4H3
InChIKeyVMNLVCWHXNFFBX-UHFFFAOYSA-N
MW389.52 g/mol
LogP5.32
Rot. Bonds3

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

2-tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole (PubChem CID 22911749) has the molecular formula C20H20FNO2S2 and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
PubChem CID22911749
Molecular FormulaC20H20FNO2S2
Molecular Weight389.52 g/mol
Exact Mass389.09
IUPAC Name2-tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
SMILESCC(C)(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C20H20FNO2S2/c1-20(2,3)19-22-17(13-5-9-15(21)10-6-13)18(25-19)14-7-11-16(12-8-14)26(4,23)24/h5-12H,1-4H3
InChIKeyVMNLVCWHXNFFBX-UHFFFAOYSA-N
XLogP5.32
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
The IUPAC name of 2-tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole (CID 22911749) is 2-tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
The canonical SMILES for 2-tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole is CC(C)(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1.
What is the InChIKey of 2-tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
The InChIKey is VMNLVCWHXNFFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO2S2/c1-20(2,3)19-22-17(13-5-9-15(21)10-6-13)18(25-19)14-7-11-16(12-8-14)26(4,23)24/h5-12H,1-4H3.
What are the key properties of 2-tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
2-tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole has a molecular weight of 389.52 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole is sourced from PubChem (CID 22911749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).