4-[5-(4-nitrophenyl)sulfanyl-1,3,4-oxadiazol-2-yl]-1H-quinolin-2-one

C17H10N4O4S — CID 71430413

IUPAC4-[5-(4-nitrophenyl)sulfanyl-1,3,4-oxadiazol-2-yl]-1H-quinolin-2-one
SMILESO=c1cc(-c2nnc(Sc3ccc([N+](=O)[O-])cc3)o2)c2ccccc2[nH]1
InChIInChI=1S/C17H10N4O4S/c22-15-9-13(12-3-1-2-4-14(12)18-15)16-19-20-17(25-16)26-11-7-5-10(6-8-11)21(23)24/h1-9H,(H,18,22)
InChIKeyYEVMIYARXXWKPM-UHFFFAOYSA-N
MW366.36 g/mol
LogP3.64
Rot. Bonds4

About 4-[5-(4-nitrophenyl)sulfanyl-1,3,4-oxadiazol-2-yl]-1H-quinolin-2-one

4-[5-(4-nitrophenyl)sulfanyl-1,3,4-oxadiazol-2-yl]-1H-quinolin-2-one (PubChem CID 71430413) has the molecular formula C17H10N4O4S and a molecular weight of 366.36 g/mol. Its IUPAC name is 4-[5-(4-nitrophenyl)sulfanyl-1,3,4-oxadiazol-2-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[5-(4-nitrophenyl)sulfanyl-1,3,4-oxadiazol-2-yl]-1H-quinolin-2-one
PubChem CID71430413
Molecular FormulaC17H10N4O4S
Molecular Weight366.36 g/mol
Exact Mass366.04
IUPAC Name4-[5-(4-nitrophenyl)sulfanyl-1,3,4-oxadiazol-2-yl]-1H-quinolin-2-one
SMILESO=c1cc(-c2nnc(Sc3ccc([N+](=O)[O-])cc3)o2)c2ccccc2[nH]1
InChIInChI=1S/C17H10N4O4S/c22-15-9-13(12-3-1-2-4-14(12)18-15)16-19-20-17(25-16)26-11-7-5-10(6-8-11)21(23)24/h1-9H,(H,18,22)
InChIKeyYEVMIYARXXWKPM-UHFFFAOYSA-N
XLogP3.64
TPSA114.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-nitrophenyl)sulfanyl-1,3,4-oxadiazol-2-yl]-1H-quinolin-2-one?
The IUPAC name of 4-[5-(4-nitrophenyl)sulfanyl-1,3,4-oxadiazol-2-yl]-1H-quinolin-2-one (CID 71430413) is 4-[5-(4-nitrophenyl)sulfanyl-1,3,4-oxadiazol-2-yl]-1H-quinolin-2-one.
What is the SMILES notation for 4-[5-(4-nitrophenyl)sulfanyl-1,3,4-oxadiazol-2-yl]-1H-quinolin-2-one?
The canonical SMILES for 4-[5-(4-nitrophenyl)sulfanyl-1,3,4-oxadiazol-2-yl]-1H-quinolin-2-one is O=c1cc(-c2nnc(Sc3ccc([N+](=O)[O-])cc3)o2)c2ccccc2[nH]1.
What is the InChIKey of 4-[5-(4-nitrophenyl)sulfanyl-1,3,4-oxadiazol-2-yl]-1H-quinolin-2-one?
The InChIKey is YEVMIYARXXWKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O4S/c22-15-9-13(12-3-1-2-4-14(12)18-15)16-19-20-17(25-16)26-11-7-5-10(6-8-11)21(23)24/h1-9H,(H,18,22).
What are the key properties of 4-[5-(4-nitrophenyl)sulfanyl-1,3,4-oxadiazol-2-yl]-1H-quinolin-2-one?
4-[5-(4-nitrophenyl)sulfanyl-1,3,4-oxadiazol-2-yl]-1H-quinolin-2-one has a molecular weight of 366.36 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-nitrophenyl)sulfanyl-1,3,4-oxadiazol-2-yl]-1H-quinolin-2-one is sourced from PubChem (CID 71430413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).