2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-(4-nitrophenyl)furan-2-yl]ethanone

C19H12N2O5S — CID 2979869

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-(4-nitrophenyl)furan-2-yl]ethanone
SMILESO=C(CSc1nc2ccccc2o1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C19H12N2O5S/c22-15(11-27-19-20-14-3-1-2-4-17(14)26-19)18-10-9-16(25-18)12-5-7-13(8-6-12)21(23)24/h1-10H,11H2
InChIKeyUFZQNJFZVOVHJB-UHFFFAOYSA-N
MW380.38 g/mol
LogP4.97
Rot. Bonds6

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-(4-nitrophenyl)furan-2-yl]ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-(4-nitrophenyl)furan-2-yl]ethanone (PubChem CID 2979869) has the molecular formula C19H12N2O5S and a molecular weight of 380.38 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-(4-nitrophenyl)furan-2-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-(4-nitrophenyl)furan-2-yl]ethanone
PubChem CID2979869
Molecular FormulaC19H12N2O5S
Molecular Weight380.38 g/mol
Exact Mass380.05
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-(4-nitrophenyl)furan-2-yl]ethanone
SMILESO=C(CSc1nc2ccccc2o1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C19H12N2O5S/c22-15(11-27-19-20-14-3-1-2-4-17(14)26-19)18-10-9-16(25-18)12-5-7-13(8-6-12)21(23)24/h1-10H,11H2
InChIKeyUFZQNJFZVOVHJB-UHFFFAOYSA-N
XLogP4.97
TPSA99.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 54.97
H-Bond Donors ≤ 50
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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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone
CID 602357
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide
CID 596702
2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 90643696
5-(4-nitrophenyl)furan-2-carboxylate
CID 4616197
3-(4-nitrophenyl)-1,4-benzoxazin-2-one
CID 139215522
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 4525881
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135659003
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone
CID 1477677
N-(3,3-diphenylpropyl)-5-(4-nitrophenyl)furan-2-carboxamide
CID 2480078
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid
CID 8705629
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 16583518
3-(1,3-benzoxazol-2-ylsulfanyl)-2-chloropropanoic acid
CID 3108359

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-(4-nitrophenyl)furan-2-yl]ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-(4-nitrophenyl)furan-2-yl]ethanone (CID 2979869) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-(4-nitrophenyl)furan-2-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-(4-nitrophenyl)furan-2-yl]ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-(4-nitrophenyl)furan-2-yl]ethanone is O=C(CSc1nc2ccccc2o1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-(4-nitrophenyl)furan-2-yl]ethanone?
The InChIKey is UFZQNJFZVOVHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O5S/c22-15(11-27-19-20-14-3-1-2-4-17(14)26-19)18-10-9-16(25-18)12-5-7-13(8-6-12)21(23)24/h1-10H,11H2.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-(4-nitrophenyl)furan-2-yl]ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-(4-nitrophenyl)furan-2-yl]ethanone has a molecular weight of 380.38 g/mol, XLogP of 4.97, 6 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-[5-(4-nitrophenyl)furan-2-yl]ethanone is sourced from PubChem (CID 2979869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).