[4-chloro-2-methylsulfanyl-3-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

C15H11ClF3NO2S — CID 67779421

IUPAC[4-chloro-2-methylsulfanyl-3-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCSc1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C15H11ClF3NO2S/c1-23-14-8(4-5-10(16)11(14)15(17,18)19)12(21)9-6-20-22-13(9)7-2-3-7/h4-7H,2-3H2,1H3
InChIKeyMJLZISUVZGCIJS-UHFFFAOYSA-N
MW361.77 g/mol
LogP5.18
Rot. Bonds4

About [4-chloro-2-methylsulfanyl-3-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

[4-chloro-2-methylsulfanyl-3-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (PubChem CID 67779421) has the molecular formula C15H11ClF3NO2S and a molecular weight of 361.77 g/mol. Its IUPAC name is [4-chloro-2-methylsulfanyl-3-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[4-chloro-2-methylsulfanyl-3-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
PubChem CID67779421
Molecular FormulaC15H11ClF3NO2S
Molecular Weight361.77 g/mol
Exact Mass361.02
IUPAC Name[4-chloro-2-methylsulfanyl-3-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCSc1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C15H11ClF3NO2S/c1-23-14-8(4-5-10(16)11(14)15(17,18)19)12(21)9-6-20-22-13(9)7-2-3-7/h4-7H,2-3H2,1H3
InChIKeyMJLZISUVZGCIJS-UHFFFAOYSA-N
XLogP5.18
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.77
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methylsulfanyl-3-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [4-chloro-2-methylsulfanyl-3-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (CID 67779421) is [4-chloro-2-methylsulfanyl-3-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [4-chloro-2-methylsulfanyl-3-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [4-chloro-2-methylsulfanyl-3-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is CSc1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1C(F)(F)F.
What is the InChIKey of [4-chloro-2-methylsulfanyl-3-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The InChIKey is MJLZISUVZGCIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO2S/c1-23-14-8(4-5-10(16)11(14)15(17,18)19)12(21)9-6-20-22-13(9)7-2-3-7/h4-7H,2-3H2,1H3.
What are the key properties of [4-chloro-2-methylsulfanyl-3-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
[4-chloro-2-methylsulfanyl-3-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone has a molecular weight of 361.77 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methylsulfanyl-3-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 67779421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).