1-(1-naphthalen-2-ylpyrrol-2-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine

C27H19N3O2S — CID 21374665

IUPAC1-(1-naphthalen-2-ylpyrrol-2-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine
SMILESO=[N+]([O-])c1ccc(Sc2ccc(/N=C/c3cccn3-c3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C27H19N3O2S/c31-30(32)23-11-15-27(16-12-23)33-26-13-8-22(9-14-26)28-19-25-6-3-17-29(25)24-10-7-20-4-1-2-5-21(20)18-24/h1-19H/b28-19+
InChIKeyVFPOKCZSLXJWEO-TURZUDJPSA-N
MW449.54 g/mol
LogP7.44
Rot. Bonds6

About 1-(1-naphthalen-2-ylpyrrol-2-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine

1-(1-naphthalen-2-ylpyrrol-2-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine (PubChem CID 21374665) has the molecular formula C27H19N3O2S and a molecular weight of 449.54 g/mol. Its IUPAC name is 1-(1-naphthalen-2-ylpyrrol-2-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine.

Molecular Properties

Compound Name1-(1-naphthalen-2-ylpyrrol-2-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine
PubChem CID21374665
Molecular FormulaC27H19N3O2S
Molecular Weight449.54 g/mol
Exact Mass449.12
IUPAC Name1-(1-naphthalen-2-ylpyrrol-2-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine
SMILESO=[N+]([O-])c1ccc(Sc2ccc(/N=C/c3cccn3-c3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C27H19N3O2S/c31-30(32)23-11-15-27(16-12-23)33-26-13-8-22(9-14-26)28-19-25-6-3-17-29(25)24-10-7-20-4-1-2-5-21(20)18-24/h1-19H/b28-19+
InChIKeyVFPOKCZSLXJWEO-TURZUDJPSA-N
XLogP7.44
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.54
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(1-naphthalen-2-ylpyrrol-2-yl)-N-(4-nitrophenyl)methanimine
CID 4676045
N-(2-methyl-4-nitrophenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine
CID 3261031
2-(4-nitrophenyl)sulfanylnaphthalene
CID 18971685
N-(4-iodo-3-methylphenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine
CID 4559625
N-(3-chloro-4-fluorophenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine
CID 954795
N-naphthalen-2-yl-1-(4-nitrophenyl)methanimine
CID 826826
4-[2-[(3-nitrophenyl)iminomethyl]pyrrol-1-yl]phenol
CID 126029088
1-[1-(4-methoxyphenyl)pyrrol-3-yl]-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine
CID 50855596
(Z)-1-[1-(4-nitrophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5398415
N-benzhydryl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine
CID 1204434
(E)-2-naphthalen-2-yl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 124551275
N-butyl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine
CID 5141048

Frequently Asked Questions

What is the IUPAC name of 1-(1-naphthalen-2-ylpyrrol-2-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine?
The IUPAC name of 1-(1-naphthalen-2-ylpyrrol-2-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine (CID 21374665) is 1-(1-naphthalen-2-ylpyrrol-2-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine.
What is the SMILES notation for 1-(1-naphthalen-2-ylpyrrol-2-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine?
The canonical SMILES for 1-(1-naphthalen-2-ylpyrrol-2-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine is O=[N+]([O-])c1ccc(Sc2ccc(/N=C/c3cccn3-c3ccc4ccccc4c3)cc2)cc1.
What is the InChIKey of 1-(1-naphthalen-2-ylpyrrol-2-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine?
The InChIKey is VFPOKCZSLXJWEO-TURZUDJPSA-N. The full InChI is InChI=1S/C27H19N3O2S/c31-30(32)23-11-15-27(16-12-23)33-26-13-8-22(9-14-26)28-19-25-6-3-17-29(25)24-10-7-20-4-1-2-5-21(20)18-24/h1-19H/b28-19+.
What are the key properties of 1-(1-naphthalen-2-ylpyrrol-2-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine?
1-(1-naphthalen-2-ylpyrrol-2-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine has a molecular weight of 449.54 g/mol, XLogP of 7.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-naphthalen-2-ylpyrrol-2-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine is sourced from PubChem (CID 21374665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).