2-[5-bromo-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium

C15H13BrNO3S+ — CID 174263919

IUPAC2-[5-bromo-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium
SMILESO=[S+]CCc1cc(Br)ccc1C(=O)c1cnoc1C1CC1
InChIInChI=1S/C15H13BrNO3S/c16-11-3-4-12(10(7-11)5-6-21-19)14(18)13-8-17-20-15(13)9-1-2-9/h3-4,7-9H,1-2,5-6H2/q+1
InChIKeyJHGSCSJHMBDESR-UHFFFAOYSA-N
MW367.24 g/mol
LogP3.52
Rot. Bonds6

About 2-[5-bromo-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium

2-[5-bromo-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium (PubChem CID 174263919) has the molecular formula C15H13BrNO3S+ and a molecular weight of 367.24 g/mol. Its IUPAC name is 2-[5-bromo-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium.

Molecular Properties

Compound Name2-[5-bromo-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium
PubChem CID174263919
Molecular FormulaC15H13BrNO3S+
Molecular Weight367.24 g/mol
Exact Mass365.98
IUPAC Name2-[5-bromo-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium
SMILESO=[S+]CCc1cc(Br)ccc1C(=O)c1cnoc1C1CC1
InChIInChI=1S/C15H13BrNO3S/c16-11-3-4-12(10(7-11)5-6-21-19)14(18)13-8-17-20-15(13)9-1-2-9/h3-4,7-9H,1-2,5-6H2/q+1
InChIKeyJHGSCSJHMBDESR-UHFFFAOYSA-N
XLogP3.52
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

[4-bromo-2-(tert-butylsulfinylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 150704628
2-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium
CID 174270872
[2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 18950337
N-[1-[5-bromo-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl]methanesulfonamide
CID 57000451
[3-bromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluorophenyl]methanesulfinate
CID 174310300
(5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone
CID 54389085
[2-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)phenyl]methanesulfinic acid
CID 174312689
[4-bromo-3-ethoxy-2-(methylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 22621193
[2-chloro-4-methylsulfanyl-3-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 18950261
[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl sulfite
CID 174323356
N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylmethanesulfonamide
CID 22621050
(4-bromo-3-methoxy-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54526989

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium?
The IUPAC name of 2-[5-bromo-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium (CID 174263919) is 2-[5-bromo-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium.
What is the SMILES notation for 2-[5-bromo-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium?
The canonical SMILES for 2-[5-bromo-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium is O=[S+]CCc1cc(Br)ccc1C(=O)c1cnoc1C1CC1.
What is the InChIKey of 2-[5-bromo-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium?
The InChIKey is JHGSCSJHMBDESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrNO3S/c16-11-3-4-12(10(7-11)5-6-21-19)14(18)13-8-17-20-15(13)9-1-2-9/h3-4,7-9H,1-2,5-6H2/q+1.
What are the key properties of 2-[5-bromo-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium?
2-[5-bromo-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium has a molecular weight of 367.24 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium is sourced from PubChem (CID 174263919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).