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

C17H18ClNO2S2 — CID 18950239

IUPAC[4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCCSCc1c(Cl)ccc(C(=O)c2cnoc2C2CC2)c1SC
InChIInChI=1S/C17H18ClNO2S2/c1-3-23-9-13-14(18)7-6-11(17(13)22-2)15(20)12-8-19-21-16(12)10-4-5-10/h6-8,10H,3-5,9H2,1-2H3
InChIKeyZBIUEUHFPGFMEC-UHFFFAOYSA-N
MW367.92 g/mol
LogP5.41
Rot. Bonds7

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

[4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (PubChem CID 18950239) has the molecular formula C17H18ClNO2S2 and a molecular weight of 367.92 g/mol. Its IUPAC name is [4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
PubChem CID18950239
Molecular FormulaC17H18ClNO2S2
Molecular Weight367.92 g/mol
Exact Mass367.05
IUPAC Name[4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCCSCc1c(Cl)ccc(C(=O)c2cnoc2C2CC2)c1SC
InChIInChI=1S/C17H18ClNO2S2/c1-3-23-9-13-14(18)7-6-11(17(13)22-2)15(20)12-8-19-21-16(12)10-4-5-10/h6-8,10H,3-5,9H2,1-2H3
InChIKeyZBIUEUHFPGFMEC-UHFFFAOYSA-N
XLogP5.41
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.92
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (CID 18950239) is [4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is CCSCc1c(Cl)ccc(C(=O)c2cnoc2C2CC2)c1SC.
What is the InChIKey of [4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The InChIKey is ZBIUEUHFPGFMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2S2/c1-3-23-9-13-14(18)7-6-11(17(13)22-2)15(20)12-8-19-21-16(12)10-4-5-10/h6-8,10H,3-5,9H2,1-2H3.
What are the key properties of [4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
[4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone has a molecular weight of 367.92 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 18950239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).