2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide

C15H11N3O4S — CID 596702

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide
SMILESO=C(CSc1nc2ccccc2o1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H11N3O4S/c19-14(16-10-5-1-3-7-12(10)18(20)21)9-23-15-17-11-6-2-4-8-13(11)22-15/h1-8H,9H2,(H,16,19)
InChIKeyXMFBEWRSMCIQFL-UHFFFAOYSA-N
MW329.34 g/mol
LogP3.47
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide (PubChem CID 596702) has the molecular formula C15H11N3O4S and a molecular weight of 329.34 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide
PubChem CID596702
Molecular FormulaC15H11N3O4S
Molecular Weight329.34 g/mol
Exact Mass329.05
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide
SMILESO=C(CSc1nc2ccccc2o1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H11N3O4S/c19-14(16-10-5-1-3-7-12(10)18(20)21)9-23-15-17-11-6-2-4-8-13(11)22-15/h1-8H,9H2,(H,16,19)
InChIKeyXMFBEWRSMCIQFL-UHFFFAOYSA-N
XLogP3.47
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 23855615
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-chlorophenyl)acetamide
CID 708751
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 4525881
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 3138497
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-propan-2-yloxyphenyl)acetamide
CID 38114418
2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-N-benzylbenzamide
CID 9006473
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 3128737
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 2879195
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pyridin-3-ylacetamide
CID 12706412
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4,5-dimethoxy-2-methylphenyl)acetamide
CID 26876968
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 16583518
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[2-[4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]acetamide
CID 17324972

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide (CID 596702) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide is O=C(CSc1nc2ccccc2o1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide?
The InChIKey is XMFBEWRSMCIQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4S/c19-14(16-10-5-1-3-7-12(10)18(20)21)9-23-15-17-11-6-2-4-8-13(11)22-15/h1-8H,9H2,(H,16,19).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide has a molecular weight of 329.34 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 596702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).