(4-chloro-3-fluoro-2-methylsulfanylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

C14H11ClFNO2S — CID 54197933

IUPAC(4-chloro-3-fluoro-2-methylsulfanylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCSc1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1F
InChIInChI=1S/C14H11ClFNO2S/c1-20-14-8(4-5-10(15)11(14)16)12(18)9-6-17-19-13(9)7-2-3-7/h4-7H,2-3H2,1H3
InChIKeyPNEOAMGTAFMSQH-UHFFFAOYSA-N
MW311.77 g/mol
LogP4.30
Rot. Bonds4

About (4-chloro-3-fluoro-2-methylsulfanylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

(4-chloro-3-fluoro-2-methylsulfanylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (PubChem CID 54197933) has the molecular formula C14H11ClFNO2S and a molecular weight of 311.77 g/mol. Its IUPAC name is (4-chloro-3-fluoro-2-methylsulfanylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name(4-chloro-3-fluoro-2-methylsulfanylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
PubChem CID54197933
Molecular FormulaC14H11ClFNO2S
Molecular Weight311.77 g/mol
Exact Mass311.02
IUPAC Name(4-chloro-3-fluoro-2-methylsulfanylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCSc1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1F
InChIInChI=1S/C14H11ClFNO2S/c1-20-14-8(4-5-10(15)11(14)16)12(18)9-6-17-19-13(9)7-2-3-7/h4-7H,2-3H2,1H3
InChIKeyPNEOAMGTAFMSQH-UHFFFAOYSA-N
XLogP4.30
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluoro-2-methylsulfanylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of (4-chloro-3-fluoro-2-methylsulfanylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (CID 54197933) is (4-chloro-3-fluoro-2-methylsulfanylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for (4-chloro-3-fluoro-2-methylsulfanylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for (4-chloro-3-fluoro-2-methylsulfanylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is CSc1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1F.
What is the InChIKey of (4-chloro-3-fluoro-2-methylsulfanylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The InChIKey is PNEOAMGTAFMSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO2S/c1-20-14-8(4-5-10(15)11(14)16)12(18)9-6-17-19-13(9)7-2-3-7/h4-7H,2-3H2,1H3.
What are the key properties of (4-chloro-3-fluoro-2-methylsulfanylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
(4-chloro-3-fluoro-2-methylsulfanylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone has a molecular weight of 311.77 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluoro-2-methylsulfanylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 54197933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).