4-[4-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-3-oxobutan-2-yl]sulfonyl-3-fluorobenzonitrile

C19H21FN2O3S2 — CID 58198414

IUPAC4-[4-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-3-oxobutan-2-yl]sulfonyl-3-fluorobenzonitrile
SMILESCC(C)(C)c1csc(CC(=O)C(C)(C)S(=O)(=O)c2ccc(C#N)cc2F)n1
InChIInChI=1S/C19H21FN2O3S2/c1-18(2,3)15-11-26-17(22-15)9-16(23)19(4,5)27(24,25)14-7-6-12(10-21)8-13(14)20/h6-8,11H,9H2,1-5H3
InChIKeyLQJSADIEHRSNNJ-UHFFFAOYSA-N
MW408.52 g/mol
LogP3.82
Rot. Bonds5

About 4-[4-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-3-oxobutan-2-yl]sulfonyl-3-fluorobenzonitrile

4-[4-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-3-oxobutan-2-yl]sulfonyl-3-fluorobenzonitrile (PubChem CID 58198414) has the molecular formula C19H21FN2O3S2 and a molecular weight of 408.52 g/mol. Its IUPAC name is 4-[4-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-3-oxobutan-2-yl]sulfonyl-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-3-oxobutan-2-yl]sulfonyl-3-fluorobenzonitrile
PubChem CID58198414
Molecular FormulaC19H21FN2O3S2
Molecular Weight408.52 g/mol
Exact Mass408.10
IUPAC Name4-[4-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-3-oxobutan-2-yl]sulfonyl-3-fluorobenzonitrile
SMILESCC(C)(C)c1csc(CC(=O)C(C)(C)S(=O)(=O)c2ccc(C#N)cc2F)n1
InChIInChI=1S/C19H21FN2O3S2/c1-18(2,3)15-11-26-17(22-15)9-16(23)19(4,5)27(24,25)14-7-6-12(10-21)8-13(14)20/h6-8,11H,9H2,1-5H3
InChIKeyLQJSADIEHRSNNJ-UHFFFAOYSA-N
XLogP3.82
TPSA87.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-3-oxobutan-2-yl]sulfonyl-3-fluorobenzonitrile?
The IUPAC name of 4-[4-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-3-oxobutan-2-yl]sulfonyl-3-fluorobenzonitrile (CID 58198414) is 4-[4-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-3-oxobutan-2-yl]sulfonyl-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-3-oxobutan-2-yl]sulfonyl-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-3-oxobutan-2-yl]sulfonyl-3-fluorobenzonitrile is CC(C)(C)c1csc(CC(=O)C(C)(C)S(=O)(=O)c2ccc(C#N)cc2F)n1.
What is the InChIKey of 4-[4-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-3-oxobutan-2-yl]sulfonyl-3-fluorobenzonitrile?
The InChIKey is LQJSADIEHRSNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3S2/c1-18(2,3)15-11-26-17(22-15)9-16(23)19(4,5)27(24,25)14-7-6-12(10-21)8-13(14)20/h6-8,11H,9H2,1-5H3.
What are the key properties of 4-[4-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-3-oxobutan-2-yl]sulfonyl-3-fluorobenzonitrile?
4-[4-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-3-oxobutan-2-yl]sulfonyl-3-fluorobenzonitrile has a molecular weight of 408.52 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-3-oxobutan-2-yl]sulfonyl-3-fluorobenzonitrile is sourced from PubChem (CID 58198414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).