(5-cyclopropyl-1,2-oxazol-4-yl)-[3,4-dichloro-2-(ethylsulfanylmethyl)phenyl]methanone

C16H15Cl2NO2S — CID 18950244

IUPAC(5-cyclopropyl-1,2-oxazol-4-yl)-[3,4-dichloro-2-(ethylsulfanylmethyl)phenyl]methanone
SMILESCCSCc1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1Cl
InChIInChI=1S/C16H15Cl2NO2S/c1-2-22-8-12-10(5-6-13(17)14(12)18)15(20)11-7-19-21-16(11)9-3-4-9/h5-7,9H,2-4,8H2,1H3
InChIKeyBEQSHYBCAWQHCY-UHFFFAOYSA-N
MW356.27 g/mol
LogP5.34
Rot. Bonds6

About (5-cyclopropyl-1,2-oxazol-4-yl)-[3,4-dichloro-2-(ethylsulfanylmethyl)phenyl]methanone

(5-cyclopropyl-1,2-oxazol-4-yl)-[3,4-dichloro-2-(ethylsulfanylmethyl)phenyl]methanone (PubChem CID 18950244) has the molecular formula C16H15Cl2NO2S and a molecular weight of 356.27 g/mol. Its IUPAC name is (5-cyclopropyl-1,2-oxazol-4-yl)-[3,4-dichloro-2-(ethylsulfanylmethyl)phenyl]methanone.

Molecular Properties

Compound Name(5-cyclopropyl-1,2-oxazol-4-yl)-[3,4-dichloro-2-(ethylsulfanylmethyl)phenyl]methanone
PubChem CID18950244
Molecular FormulaC16H15Cl2NO2S
Molecular Weight356.27 g/mol
Exact Mass355.02
IUPAC Name(5-cyclopropyl-1,2-oxazol-4-yl)-[3,4-dichloro-2-(ethylsulfanylmethyl)phenyl]methanone
SMILESCCSCc1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1Cl
InChIInChI=1S/C16H15Cl2NO2S/c1-2-22-8-12-10(5-6-13(17)14(12)18)15(20)11-7-19-21-16(11)9-3-4-9/h5-7,9H,2-4,8H2,1H3
InChIKeyBEQSHYBCAWQHCY-UHFFFAOYSA-N
XLogP5.34
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.27
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1,2-oxazol-4-yl)-[3,4-dichloro-2-(ethylsulfanylmethyl)phenyl]methanone?
The IUPAC name of (5-cyclopropyl-1,2-oxazol-4-yl)-[3,4-dichloro-2-(ethylsulfanylmethyl)phenyl]methanone (CID 18950244) is (5-cyclopropyl-1,2-oxazol-4-yl)-[3,4-dichloro-2-(ethylsulfanylmethyl)phenyl]methanone.
What is the SMILES notation for (5-cyclopropyl-1,2-oxazol-4-yl)-[3,4-dichloro-2-(ethylsulfanylmethyl)phenyl]methanone?
The canonical SMILES for (5-cyclopropyl-1,2-oxazol-4-yl)-[3,4-dichloro-2-(ethylsulfanylmethyl)phenyl]methanone is CCSCc1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1Cl.
What is the InChIKey of (5-cyclopropyl-1,2-oxazol-4-yl)-[3,4-dichloro-2-(ethylsulfanylmethyl)phenyl]methanone?
The InChIKey is BEQSHYBCAWQHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO2S/c1-2-22-8-12-10(5-6-13(17)14(12)18)15(20)11-7-19-21-16(11)9-3-4-9/h5-7,9H,2-4,8H2,1H3.
What are the key properties of (5-cyclopropyl-1,2-oxazol-4-yl)-[3,4-dichloro-2-(ethylsulfanylmethyl)phenyl]methanone?
(5-cyclopropyl-1,2-oxazol-4-yl)-[3,4-dichloro-2-(ethylsulfanylmethyl)phenyl]methanone has a molecular weight of 356.27 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1,2-oxazol-4-yl)-[3,4-dichloro-2-(ethylsulfanylmethyl)phenyl]methanone is sourced from PubChem (CID 18950244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).