2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone

C14H10N4O5S — CID 3910640

IUPAC2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
SMILESCc1cc(-c2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)o2)no1
InChIInChI=1S/C14H10N4O5S/c1-8-6-11(17-23-8)13-15-16-14(22-13)24-7-12(19)9-2-4-10(5-3-9)18(20)21/h2-6H,7H2,1H3
InChIKeyYPQVBABCBIKBAS-UHFFFAOYSA-N
MW346.32 g/mol
LogP2.92
Rot. Bonds6

About 2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone

2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone (PubChem CID 3910640) has the molecular formula C14H10N4O5S and a molecular weight of 346.32 g/mol. Its IUPAC name is 2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
PubChem CID3910640
Molecular FormulaC14H10N4O5S
Molecular Weight346.32 g/mol
Exact Mass346.04
IUPAC Name2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
SMILESCc1cc(-c2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)o2)no1
InChIInChI=1S/C14H10N4O5S/c1-8-6-11(17-23-8)13-15-16-14(22-13)24-7-12(19)9-2-4-10(5-3-9)18(20)21/h2-6H,7H2,1H3
InChIKeyYPQVBABCBIKBAS-UHFFFAOYSA-N
XLogP2.92
TPSA125.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

1-(4-tert-butylphenyl)-2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 6490166
2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 9484253
1-(4-nitrophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 3344330
N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 6456775
2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1091703
2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 4673882
1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
CID 1084434
1-(3-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 967579
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1438541
N-(2,3-dimethylphenyl)-2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3883461
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 33070510
2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 92644547

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone (CID 3910640) is 2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone is Cc1cc(-c2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)o2)no1.
What is the InChIKey of 2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?
The InChIKey is YPQVBABCBIKBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O5S/c1-8-6-11(17-23-8)13-15-16-14(22-13)24-7-12(19)9-2-4-10(5-3-9)18(20)21/h2-6H,7H2,1H3.
What are the key properties of 2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?
2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone has a molecular weight of 346.32 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 3910640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).