1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,5-difluorophenyl)sulfonyl-3-methylbutan-2-one

C18H21F2NO3S2 — CID 58198601

IUPAC1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,5-difluorophenyl)sulfonyl-3-methylbutan-2-one
SMILESCC(C)(C)c1csc(CC(=O)C(C)(C)S(=O)(=O)c2cc(F)ccc2F)n1
InChIInChI=1S/C18H21F2NO3S2/c1-17(2,3)14-10-25-16(21-14)9-15(22)18(4,5)26(23,24)13-8-11(19)6-7-12(13)20/h6-8,10H,9H2,1-5H3
InChIKeyQKTUOYMJRKYBTK-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.08
Rot. Bonds5

About 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,5-difluorophenyl)sulfonyl-3-methylbutan-2-one

1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,5-difluorophenyl)sulfonyl-3-methylbutan-2-one (PubChem CID 58198601) has the molecular formula C18H21F2NO3S2 and a molecular weight of 401.50 g/mol. Its IUPAC name is 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,5-difluorophenyl)sulfonyl-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,5-difluorophenyl)sulfonyl-3-methylbutan-2-one
PubChem CID58198601
Molecular FormulaC18H21F2NO3S2
Molecular Weight401.50 g/mol
Exact Mass401.09
IUPAC Name1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,5-difluorophenyl)sulfonyl-3-methylbutan-2-one
SMILESCC(C)(C)c1csc(CC(=O)C(C)(C)S(=O)(=O)c2cc(F)ccc2F)n1
InChIInChI=1S/C18H21F2NO3S2/c1-17(2,3)14-10-25-16(21-14)9-15(22)18(4,5)26(23,24)13-8-11(19)6-7-12(13)20/h6-8,10H,9H2,1-5H3
InChIKeyQKTUOYMJRKYBTK-UHFFFAOYSA-N
XLogP4.08
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,5-difluorophenyl)sulfonyl-3-methylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,5-difluorophenyl)sulfonyl-3-methylbutan-2-one?
The IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,5-difluorophenyl)sulfonyl-3-methylbutan-2-one (CID 58198601) is 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,5-difluorophenyl)sulfonyl-3-methylbutan-2-one.
What is the SMILES notation for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,5-difluorophenyl)sulfonyl-3-methylbutan-2-one?
The canonical SMILES for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,5-difluorophenyl)sulfonyl-3-methylbutan-2-one is CC(C)(C)c1csc(CC(=O)C(C)(C)S(=O)(=O)c2cc(F)ccc2F)n1.
What is the InChIKey of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,5-difluorophenyl)sulfonyl-3-methylbutan-2-one?
The InChIKey is QKTUOYMJRKYBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO3S2/c1-17(2,3)14-10-25-16(21-14)9-15(22)18(4,5)26(23,24)13-8-11(19)6-7-12(13)20/h6-8,10H,9H2,1-5H3.
What are the key properties of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,5-difluorophenyl)sulfonyl-3-methylbutan-2-one?
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,5-difluorophenyl)sulfonyl-3-methylbutan-2-one has a molecular weight of 401.50 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,5-difluorophenyl)sulfonyl-3-methylbutan-2-one is sourced from PubChem (CID 58198601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).