[2-(2-chlorophenyl)sulfanyl-4-(trifluoromethyl)phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone

C20H13ClF3NO2S — CID 151313708

IUPAC[2-(2-chlorophenyl)sulfanyl-4-(trifluoromethyl)phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1Sc1ccccc1Cl)c1conc1C1CC1
InChIInChI=1S/C20H13ClF3NO2S/c21-15-3-1-2-4-16(15)28-17-9-12(20(22,23)24)7-8-13(17)19(26)14-10-27-25-18(14)11-5-6-11/h1-4,7-11H,5-6H2
InChIKeyOEYWZKRULOVTLC-UHFFFAOYSA-N
MW423.84 g/mol
LogP6.61
Rot. Bonds5

About [2-(2-chlorophenyl)sulfanyl-4-(trifluoromethyl)phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone

[2-(2-chlorophenyl)sulfanyl-4-(trifluoromethyl)phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone (PubChem CID 151313708) has the molecular formula C20H13ClF3NO2S and a molecular weight of 423.84 g/mol. Its IUPAC name is [2-(2-chlorophenyl)sulfanyl-4-(trifluoromethyl)phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[2-(2-chlorophenyl)sulfanyl-4-(trifluoromethyl)phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone
PubChem CID151313708
Molecular FormulaC20H13ClF3NO2S
Molecular Weight423.84 g/mol
Exact Mass423.03
IUPAC Name[2-(2-chlorophenyl)sulfanyl-4-(trifluoromethyl)phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1Sc1ccccc1Cl)c1conc1C1CC1
InChIInChI=1S/C20H13ClF3NO2S/c21-15-3-1-2-4-16(15)28-17-9-12(20(22,23)24)7-8-13(17)19(26)14-10-27-25-18(14)11-5-6-11/h1-4,7-11H,5-6H2
InChIKeyOEYWZKRULOVTLC-UHFFFAOYSA-N
XLogP6.61
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.84
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)sulfanyl-4-(trifluoromethyl)phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [2-(2-chlorophenyl)sulfanyl-4-(trifluoromethyl)phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone (CID 151313708) is [2-(2-chlorophenyl)sulfanyl-4-(trifluoromethyl)phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [2-(2-chlorophenyl)sulfanyl-4-(trifluoromethyl)phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [2-(2-chlorophenyl)sulfanyl-4-(trifluoromethyl)phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone is O=C(c1ccc(C(F)(F)F)cc1Sc1ccccc1Cl)c1conc1C1CC1.
What is the InChIKey of [2-(2-chlorophenyl)sulfanyl-4-(trifluoromethyl)phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone?
The InChIKey is OEYWZKRULOVTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3NO2S/c21-15-3-1-2-4-16(15)28-17-9-12(20(22,23)24)7-8-13(17)19(26)14-10-27-25-18(14)11-5-6-11/h1-4,7-11H,5-6H2.
What are the key properties of [2-(2-chlorophenyl)sulfanyl-4-(trifluoromethyl)phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone?
[2-(2-chlorophenyl)sulfanyl-4-(trifluoromethyl)phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone has a molecular weight of 423.84 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)sulfanyl-4-(trifluoromethyl)phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 151313708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).