1-[1-(4-methoxyphenyl)pyrrol-3-yl]-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine

C24H19N3O3S — CID 50855596

IUPAC1-[1-(4-methoxyphenyl)pyrrol-3-yl]-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine
SMILESCOc1ccc(-n2ccc(/C=N/c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)c2)cc1
InChIInChI=1S/C24H19N3O3S/c1-30-22-8-4-20(5-9-22)26-15-14-18(17-26)16-25-19-2-10-23(11-3-19)31-24-12-6-21(7-13-24)27(28)29/h2-17H,1H3/b25-16+
InChIKeyLQARVIYBMZYLGE-PCLIKHOPSA-N
MW429.50 g/mol
LogP6.30
Rot. Bonds7

About 1-[1-(4-methoxyphenyl)pyrrol-3-yl]-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine

1-[1-(4-methoxyphenyl)pyrrol-3-yl]-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine (PubChem CID 50855596) has the molecular formula C24H19N3O3S and a molecular weight of 429.50 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)pyrrol-3-yl]-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)pyrrol-3-yl]-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine
PubChem CID50855596
Molecular FormulaC24H19N3O3S
Molecular Weight429.50 g/mol
Exact Mass429.11
IUPAC Name1-[1-(4-methoxyphenyl)pyrrol-3-yl]-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine
SMILESCOc1ccc(-n2ccc(/C=N/c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)c2)cc1
InChIInChI=1S/C24H19N3O3S/c1-30-22-8-4-20(5-9-22)26-15-14-18(17-26)16-25-19-2-10-23(11-3-19)31-24-12-6-21(7-13-24)27(28)29/h2-17H,1H3/b25-16+
InChIKeyLQARVIYBMZYLGE-PCLIKHOPSA-N
XLogP6.30
TPSA69.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.50
LogP ≤ 56.30
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

N-(4-methoxyphenyl)-1-[1-(4-methoxyphenyl)pyrrol-3-yl]methanimine
CID 50855511
4-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-N,N-dimethylaniline
CID 50855638
N-(4-butan-2-ylphenyl)-1-[1-(4-methoxyphenyl)pyrrol-3-yl]methanimine
CID 50855445
N-(4-iodo-3-methylphenyl)-1-[1-(4-methoxyphenyl)pyrrol-3-yl]methanimine
CID 50855266
(5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 50855810
1-(2-methoxy-4-piperidin-1-ylphenyl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine
CID 126259029
1-(1-naphthalen-2-ylpyrrol-2-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine
CID 21374665
N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine
CID 50855454
1-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
CID 126208356
1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
CID 126216053
(4-methoxyphenyl)-(4-nitrophenyl)imino-oxidoazanium
CID 15151138
1-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
CID 126206905

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)pyrrol-3-yl]-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine?
The IUPAC name of 1-[1-(4-methoxyphenyl)pyrrol-3-yl]-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine (CID 50855596) is 1-[1-(4-methoxyphenyl)pyrrol-3-yl]-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)pyrrol-3-yl]-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine?
The canonical SMILES for 1-[1-(4-methoxyphenyl)pyrrol-3-yl]-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine is COc1ccc(-n2ccc(/C=N/c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)c2)cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)pyrrol-3-yl]-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine?
The InChIKey is LQARVIYBMZYLGE-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H19N3O3S/c1-30-22-8-4-20(5-9-22)26-15-14-18(17-26)16-25-19-2-10-23(11-3-19)31-24-12-6-21(7-13-24)27(28)29/h2-17H,1H3/b25-16+.
What are the key properties of 1-[1-(4-methoxyphenyl)pyrrol-3-yl]-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine?
1-[1-(4-methoxyphenyl)pyrrol-3-yl]-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine has a molecular weight of 429.50 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)pyrrol-3-yl]-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine is sourced from PubChem (CID 50855596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).