2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone

C18H13N3O4S — CID 127044196

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone
SMILESCc1c(C(=O)CSc2nc3ccccc3o2)[n+](=O)c2ccccc2n1[O-]
InChIInChI=1S/C18H13N3O4S/c1-11-17(21(24)14-8-4-3-7-13(14)20(11)23)15(22)10-26-18-19-12-6-2-5-9-16(12)25-18/h2-9H,10H2,1H3
InChIKeyJVYUBXUJBIXLLO-UHFFFAOYSA-N
MW367.39 g/mol
LogP3.33
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone (PubChem CID 127044196) has the molecular formula C18H13N3O4S and a molecular weight of 367.39 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone
PubChem CID127044196
Molecular FormulaC18H13N3O4S
Molecular Weight367.39 g/mol
Exact Mass367.06
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone
SMILESCc1c(C(=O)CSc2nc3ccccc3o2)[n+](=O)c2ccccc2n1[O-]
InChIInChI=1S/C18H13N3O4S/c1-11-17(21(24)14-8-4-3-7-13(14)20(11)23)15(22)10-26-18-19-12-6-2-5-9-16(12)25-18/h2-9H,10H2,1H3
InChIKeyJVYUBXUJBIXLLO-UHFFFAOYSA-N
XLogP3.33
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-hydroxy-5-methylphenyl)ethanone
CID 5012767
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone
CID 1477677
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone
CID 602357
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(5-ethylthiophen-2-yl)ethanone
CID 43222095
3-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one
CID 23945282
ethyl 4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 4784350
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 7696701
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(5-chloro-2-hydroxyphenyl)ethanone
CID 10018875
1-(1,3-benzoxazol-2-ylsulfanyl)-N,N-dimethylmethanamine
CID 119085238
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79404054
[2-(4-ethylphenyl)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836042

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone (CID 127044196) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone is Cc1c(C(=O)CSc2nc3ccccc3o2)[n+](=O)c2ccccc2n1[O-].
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone?
The InChIKey is JVYUBXUJBIXLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4S/c1-11-17(21(24)14-8-4-3-7-13(14)20(11)23)15(22)10-26-18-19-12-6-2-5-9-16(12)25-18/h2-9H,10H2,1H3.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone has a molecular weight of 367.39 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone is sourced from PubChem (CID 127044196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).