2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile

C31H21N3O3S — CID 126122951

IUPAC2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile
SMILESCc1ccc(Sc2ccc([N+](=O)[O-])cc2C=Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1
InChIInChI=1S/C31H21N3O3S/c1-21-12-15-26(16-13-21)38-28-17-14-25(34(35)36)18-24(28)20-33-31-27(19-32)29(22-8-4-2-5-9-22)30(37-31)23-10-6-3-7-11-23/h2-18,20H,1H3
InChIKeyJTQFOSRBVBJVKL-UHFFFAOYSA-N
MW515.59 g/mol
LogP8.60
Rot. Bonds7

About 2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile

2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile (PubChem CID 126122951) has the molecular formula C31H21N3O3S and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile.

Molecular Properties

Compound Name2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile
PubChem CID126122951
Molecular FormulaC31H21N3O3S
Molecular Weight515.59 g/mol
Exact Mass515.13
IUPAC Name2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile
SMILESCc1ccc(Sc2ccc([N+](=O)[O-])cc2C=Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1
InChIInChI=1S/C31H21N3O3S/c1-21-12-15-26(16-13-21)38-28-17-14-25(34(35)36)18-24(28)20-33-31-27(19-32)29(22-8-4-2-5-9-22)30(37-31)23-10-6-3-7-11-23/h2-18,20H,1H3
InChIKeyJTQFOSRBVBJVKL-UHFFFAOYSA-N
XLogP8.60
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 58.60
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-phenylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 126122872
N-(4-methylphenyl)-1-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methanimine
CID 126125677
2-[(2-hydroxy-5-methylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 137095660
2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 3595524
2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 126116042
2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 137059951
4,5-bis(4-methylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]furan-3-carbonitrile
CID 126346862
2-[[2-(cyanomethoxy)phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 126357508
N-[3-[(3-cyano-4,5-diphenylfuran-2-yl)iminomethyl]phenyl]-4-methylbenzamide
CID 23941523
2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 135800066
2-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 137068725
2-[(4-iodophenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 126370488

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
The IUPAC name of 2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile (CID 126122951) is 2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile.
What is the SMILES notation for 2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
The canonical SMILES for 2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile is Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C=Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1.
What is the InChIKey of 2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
The InChIKey is JTQFOSRBVBJVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N3O3S/c1-21-12-15-26(16-13-21)38-28-17-14-25(34(35)36)18-24(28)20-33-31-27(19-32)29(22-8-4-2-5-9-22)30(37-31)23-10-6-3-7-11-23/h2-18,20H,1H3.
What are the key properties of 2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile has a molecular weight of 515.59 g/mol, XLogP of 8.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile is sourced from PubChem (CID 126122951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).