2-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile

C30H19N3O3S — CID 126122872

IUPAC2-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
SMILESN#Cc1c(N=Cc2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)oc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C30H19N3O3S/c31-19-25-28(22-10-4-1-5-11-22)29(23-12-6-2-7-13-23)36-30(25)32-20-21-16-17-27(26(18-21)33(34)35)37-24-14-8-3-9-15-24/h1-18,20H
InChIKeyPRISEZJYQXMGJU-UHFFFAOYSA-N
MW501.57 g/mol
LogP8.30
Rot. Bonds7

About 2-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile

2-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile (PubChem CID 126122872) has the molecular formula C30H19N3O3S and a molecular weight of 501.57 g/mol. Its IUPAC name is 2-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile.

Molecular Properties

Compound Name2-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
PubChem CID126122872
Molecular FormulaC30H19N3O3S
Molecular Weight501.57 g/mol
Exact Mass501.11
IUPAC Name2-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
SMILESN#Cc1c(N=Cc2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)oc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C30H19N3O3S/c31-19-25-28(22-10-4-1-5-11-22)29(23-12-6-2-7-13-23)36-30(25)32-20-21-16-17-27(26(18-21)33(34)35)37-24-14-8-3-9-15-24/h1-18,20H
InChIKeyPRISEZJYQXMGJU-UHFFFAOYSA-N
XLogP8.30
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 126116042
2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 126122951
2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 3595524
2-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 135676096
N-[3-[(3-cyano-4,5-diphenylfuran-2-yl)iminomethyl]phenyl]-4-methylbenzamide
CID 23941523
2-[(3,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 137149931
N-(4-chlorophenyl)-N'-(3-cyano-4,5-diphenylfuran-2-yl)methanimidamide
CID 172676960
4,5-bis(4-methoxyphenyl)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]furan-3-carbonitrile
CID 1102195
2-[(2-hydroxy-5-methylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 137095660
2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile
CID 1276399
2-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 46742252
2-[(4-iodophenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 126370488

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
The IUPAC name of 2-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile (CID 126122872) is 2-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile.
What is the SMILES notation for 2-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
The canonical SMILES for 2-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile is N#Cc1c(N=Cc2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)oc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
The InChIKey is PRISEZJYQXMGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N3O3S/c31-19-25-28(22-10-4-1-5-11-22)29(23-12-6-2-7-13-23)36-30(25)32-20-21-16-17-27(26(18-21)33(34)35)37-24-14-8-3-9-15-24/h1-18,20H.
What are the key properties of 2-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
2-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile has a molecular weight of 501.57 g/mol, XLogP of 8.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile is sourced from PubChem (CID 126122872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).