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

C19H20F3NO3S2 — CID 58198546

IUPAC2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclopropyl]ethanone
SMILESCC(C)(C)c1csc(CC(=O)C2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C19H20F3NO3S2/c1-17(2,3)14-11-27-16(23-14)10-15(24)18(8-9-18)28(25,26)13-6-4-12(5-7-13)19(20,21)22/h4-7,11H,8-10H2,1-3H3
InChIKeyPRWYYXDITFIIJT-UHFFFAOYSA-N
MW431.50 g/mol
LogP4.58
Rot. Bonds5

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

2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclopropyl]ethanone (PubChem CID 58198546) has the molecular formula C19H20F3NO3S2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclopropyl]ethanone.

Molecular Properties

Compound Name2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclopropyl]ethanone
PubChem CID58198546
Molecular FormulaC19H20F3NO3S2
Molecular Weight431.50 g/mol
Exact Mass431.08
IUPAC Name2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclopropyl]ethanone
SMILESCC(C)(C)c1csc(CC(=O)C2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C19H20F3NO3S2/c1-17(2,3)14-11-27-16(23-14)10-15(24)18(8-9-18)28(25,26)13-6-4-12(5-7-13)19(20,21)22/h4-7,11H,8-10H2,1-3H3
InChIKeyPRWYYXDITFIIJT-UHFFFAOYSA-N
XLogP4.58
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclopropyl]ethanone?
The IUPAC name of 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclopropyl]ethanone (CID 58198546) is 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclopropyl]ethanone.
What is the SMILES notation for 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclopropyl]ethanone?
The canonical SMILES for 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclopropyl]ethanone is CC(C)(C)c1csc(CC(=O)C2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)n1.
What is the InChIKey of 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclopropyl]ethanone?
The InChIKey is PRWYYXDITFIIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO3S2/c1-17(2,3)14-11-27-16(23-14)10-15(24)18(8-9-18)28(25,26)13-6-4-12(5-7-13)19(20,21)22/h4-7,11H,8-10H2,1-3H3.
What are the key properties of 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclopropyl]ethanone?
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclopropyl]ethanone has a molecular weight of 431.50 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclopropyl]ethanone is sourced from PubChem (CID 58198546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).