2-(5-tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone

C20H22F3NO3S2 — CID 58198530

IUPAC2-(5-tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone
SMILESCC(C)(C)c1cnc(CC(=O)C2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CCC2)s1
InChIInChI=1S/C20H22F3NO3S2/c1-18(2,3)16-12-24-17(28-16)11-15(25)19(9-4-10-19)29(26,27)14-7-5-13(6-8-14)20(21,22)23/h5-8,12H,4,9-11H2,1-3H3
InChIKeyRLPHJSFTCVUTCU-UHFFFAOYSA-N
MW445.53 g/mol
LogP4.97
Rot. Bonds5

About 2-(5-tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone

2-(5-tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone (PubChem CID 58198530) has the molecular formula C20H22F3NO3S2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 2-(5-tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone.

Molecular Properties

Compound Name2-(5-tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone
PubChem CID58198530
Molecular FormulaC20H22F3NO3S2
Molecular Weight445.53 g/mol
Exact Mass445.10
IUPAC Name2-(5-tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone
SMILESCC(C)(C)c1cnc(CC(=O)C2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CCC2)s1
InChIInChI=1S/C20H22F3NO3S2/c1-18(2,3)16-12-24-17(28-16)11-15(25)19(9-4-10-19)29(26,27)14-7-5-13(6-8-14)20(21,22)23/h5-8,12H,4,9-11H2,1-3H3
InChIKeyRLPHJSFTCVUTCU-UHFFFAOYSA-N
XLogP4.97
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone?
The IUPAC name of 2-(5-tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone (CID 58198530) is 2-(5-tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone.
What is the SMILES notation for 2-(5-tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone?
The canonical SMILES for 2-(5-tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone is CC(C)(C)c1cnc(CC(=O)C2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CCC2)s1.
What is the InChIKey of 2-(5-tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone?
The InChIKey is RLPHJSFTCVUTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3S2/c1-18(2,3)16-12-24-17(28-16)11-15(25)19(9-4-10-19)29(26,27)14-7-5-13(6-8-14)20(21,22)23/h5-8,12H,4,9-11H2,1-3H3.
What are the key properties of 2-(5-tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone?
2-(5-tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone has a molecular weight of 445.53 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone is sourced from PubChem (CID 58198530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).