[2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

C15H14BrNO2S — CID 18950337

IUPAC[2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCSCc1ccc(C(=O)c2cnoc2C2CC2)c(Br)c1
InChIInChI=1S/C15H14BrNO2S/c1-20-8-9-2-5-11(13(16)6-9)14(18)12-7-17-19-15(12)10-3-4-10/h2,5-7,10H,3-4,8H2,1H3
InChIKeyCPRKUXLSJMVCPD-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.41
Rot. Bonds5

About [2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

[2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (PubChem CID 18950337) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is [2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
PubChem CID18950337
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Name[2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCSCc1ccc(C(=O)c2cnoc2C2CC2)c(Br)c1
InChIInChI=1S/C15H14BrNO2S/c1-20-8-9-2-5-11(13(16)6-9)14(18)12-7-17-19-15(12)10-3-4-10/h2,5-7,10H,3-4,8H2,1H3
InChIKeyCPRKUXLSJMVCPD-UHFFFAOYSA-N
XLogP4.41
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-cyclopropyl-1,2-oxazol-4-yl)-[4-fluoro-2-(methylsulfanylmethyl)phenyl]methanone
CID 18950263
[2-chloro-4-methylsulfanyl-3-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 18950261
[4-bromo-2-(tert-butylsulfinylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 150704628
[3-bromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluorophenyl]methanesulfinate
CID 174310300
2-[5-bromo-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium
CID 174263919
(5-cyclopropyl-1,2-oxazol-4-yl)-(2-methylsulfanyl-3-pyridinyl)methanone
CID 18996915
[4-bromo-3-ethoxy-2-(methylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 22621193
(5-cyclopropyl-1,2-oxazol-4-yl)-[3,4-dichloro-2-(ethylsulfanylmethyl)phenyl]methanone
CID 18950244
N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylmethanesulfonamide
CID 22621050
(5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone
CID 54389085
(4-bromo-3-methoxy-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54526989
methyl N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate
CID 22621129

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (CID 18950337) is [2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is CSCc1ccc(C(=O)c2cnoc2C2CC2)c(Br)c1.
What is the InChIKey of [2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The InChIKey is CPRKUXLSJMVCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c1-20-8-9-2-5-11(13(16)6-9)14(18)12-7-17-19-15(12)10-3-4-10/h2,5-7,10H,3-4,8H2,1H3.
What are the key properties of [2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
[2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone has a molecular weight of 352.25 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 18950337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).