2-(furan-2-yl)-5-[2-(4-nitrophenyl)sulfanylethylamino]-1,3-oxazole-4-carbonitrile

C16H12N4O4S — CID 155943050

IUPAC2-(furan-2-yl)-5-[2-(4-nitrophenyl)sulfanylethylamino]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccco2)oc1NCCSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N4O4S/c17-10-13-15(24-16(19-13)14-2-1-8-23-14)18-7-9-25-12-5-3-11(4-6-12)20(21)22/h1-6,8,18H,7,9H2
InChIKeyHLBZLZJNZBUUHN-UHFFFAOYSA-N
MW356.36 g/mol
LogP3.92
Rot. Bonds7

About 2-(furan-2-yl)-5-[2-(4-nitrophenyl)sulfanylethylamino]-1,3-oxazole-4-carbonitrile

2-(furan-2-yl)-5-[2-(4-nitrophenyl)sulfanylethylamino]-1,3-oxazole-4-carbonitrile (PubChem CID 155943050) has the molecular formula C16H12N4O4S and a molecular weight of 356.36 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-[2-(4-nitrophenyl)sulfanylethylamino]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(furan-2-yl)-5-[2-(4-nitrophenyl)sulfanylethylamino]-1,3-oxazole-4-carbonitrile
PubChem CID155943050
Molecular FormulaC16H12N4O4S
Molecular Weight356.36 g/mol
Exact Mass356.06
IUPAC Name2-(furan-2-yl)-5-[2-(4-nitrophenyl)sulfanylethylamino]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccco2)oc1NCCSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N4O4S/c17-10-13-15(24-16(19-13)14-2-1-8-23-14)18-7-9-25-12-5-3-11(4-6-12)20(21)22/h1-6,8,18H,7,9H2
InChIKeyHLBZLZJNZBUUHN-UHFFFAOYSA-N
XLogP3.92
TPSA118.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]amino]ethyl-dimethylazanium
CID 7562126
2-(furan-2-yl)-5-[[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 139582550
2-(furan-2-yl)-5-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 133393395
5-[2-(furan-2-yl)ethylamino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile
CID 121402470
N-[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2-(4-nitrophenoxy)acetamide
CID 17359051
2-(2-nitrophenyl)-5-(pyridin-4-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 43865837
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 4602162
1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-(2-fluoro-5-nitrophenyl)piperidine-4-carboxamide
CID 52696100
2-(4-tert-butylphenyl)-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 2218868
1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide
CID 55629250
2-(furan-2-yl)-5-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 38495098
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 692406

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-[2-(4-nitrophenyl)sulfanylethylamino]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(furan-2-yl)-5-[2-(4-nitrophenyl)sulfanylethylamino]-1,3-oxazole-4-carbonitrile (CID 155943050) is 2-(furan-2-yl)-5-[2-(4-nitrophenyl)sulfanylethylamino]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(furan-2-yl)-5-[2-(4-nitrophenyl)sulfanylethylamino]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(furan-2-yl)-5-[2-(4-nitrophenyl)sulfanylethylamino]-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccco2)oc1NCCSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(furan-2-yl)-5-[2-(4-nitrophenyl)sulfanylethylamino]-1,3-oxazole-4-carbonitrile?
The InChIKey is HLBZLZJNZBUUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4S/c17-10-13-15(24-16(19-13)14-2-1-8-23-14)18-7-9-25-12-5-3-11(4-6-12)20(21)22/h1-6,8,18H,7,9H2.
What are the key properties of 2-(furan-2-yl)-5-[2-(4-nitrophenyl)sulfanylethylamino]-1,3-oxazole-4-carbonitrile?
2-(furan-2-yl)-5-[2-(4-nitrophenyl)sulfanylethylamino]-1,3-oxazole-4-carbonitrile has a molecular weight of 356.36 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-[2-(4-nitrophenyl)sulfanylethylamino]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 155943050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).