2-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium

C15H13ClNO3S+ — CID 174270872

IUPAC2-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium
SMILESO=[S+]CCc1ccc(C(=O)c2cnoc2C2CC2)c(Cl)c1
InChIInChI=1S/C15H13ClNO3S/c16-13-7-9(5-6-21-19)1-4-11(13)14(18)12-8-17-20-15(12)10-2-3-10/h1,4,7-8,10H,2-3,5-6H2/q+1
InChIKeyOWNLUTUWUGREKS-UHFFFAOYSA-N
MW322.79 g/mol
LogP3.41
Rot. Bonds6

About 2-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium

2-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium (PubChem CID 174270872) has the molecular formula C15H13ClNO3S+ and a molecular weight of 322.79 g/mol. Its IUPAC name is 2-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium.

Molecular Properties

Compound Name2-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium
PubChem CID174270872
Molecular FormulaC15H13ClNO3S+
Molecular Weight322.79 g/mol
Exact Mass322.03
IUPAC Name2-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium
SMILESO=[S+]CCc1ccc(C(=O)c2cnoc2C2CC2)c(Cl)c1
InChIInChI=1S/C15H13ClNO3S/c16-13-7-9(5-6-21-19)1-4-11(13)14(18)12-8-17-20-15(12)10-2-3-10/h1,4,7-8,10H,2-3,5-6H2/q+1
InChIKeyOWNLUTUWUGREKS-UHFFFAOYSA-N
XLogP3.41
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 53.41
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium?
The IUPAC name of 2-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium (CID 174270872) is 2-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium.
What is the SMILES notation for 2-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium?
The canonical SMILES for 2-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium is O=[S+]CCc1ccc(C(=O)c2cnoc2C2CC2)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium?
The InChIKey is OWNLUTUWUGREKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClNO3S/c16-13-7-9(5-6-21-19)1-4-11(13)14(18)12-8-17-20-15(12)10-2-3-10/h1,4,7-8,10H,2-3,5-6H2/q+1.
What are the key properties of 2-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium?
2-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium has a molecular weight of 322.79 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium is sourced from PubChem (CID 174270872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).