N-(3-bromophenyl)-1-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanimine

C19H12BrClN2O2S — CID 126137657

IUPACN-(3-bromophenyl)-1-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanimine
SMILESO=[N+]([O-])c1ccc(Sc2ccc(Cl)cc2)c(/C=N/c2cccc(Br)c2)c1
InChIInChI=1S/C19H12BrClN2O2S/c20-14-2-1-3-16(11-14)22-12-13-10-17(23(24)25)6-9-19(13)26-18-7-4-15(21)5-8-18/h1-12H/b22-12+
InChIKeyJAFJLEHGYVTFPX-WSDLNYQXSA-N
MW447.74 g/mol
LogP6.91
Rot. Bonds5

About N-(3-bromophenyl)-1-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanimine

N-(3-bromophenyl)-1-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanimine (PubChem CID 126137657) has the molecular formula C19H12BrClN2O2S and a molecular weight of 447.74 g/mol. Its IUPAC name is N-(3-bromophenyl)-1-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanimine.

Molecular Properties

Compound NameN-(3-bromophenyl)-1-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanimine
PubChem CID126137657
Molecular FormulaC19H12BrClN2O2S
Molecular Weight447.74 g/mol
Exact Mass445.95
IUPAC NameN-(3-bromophenyl)-1-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanimine
SMILESO=[N+]([O-])c1ccc(Sc2ccc(Cl)cc2)c(/C=N/c2cccc(Br)c2)c1
InChIInChI=1S/C19H12BrClN2O2S/c20-14-2-1-3-16(11-14)22-12-13-10-17(23(24)25)6-9-19(13)26-18-7-4-15(21)5-8-18/h1-12H/b22-12+
InChIKeyJAFJLEHGYVTFPX-WSDLNYQXSA-N
XLogP6.91
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.74
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylphenyl)-1-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methanimine
CID 126125677
1-(2-chloro-5-nitrophenyl)-N-(4-chlorophenyl)methanimine
CID 792217
2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 7605518
2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126126268
2-N-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628079
N-(3-chlorophenyl)-1-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methanimine
CID 126118582
1-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168631022
2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 706763
3-[(2-chloro-5-nitrophenyl)methylideneamino]benzonitrile
CID 794489
1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene
CID 91876614
1-(2,3-dichlorophenyl)-N-(3-nitrophenyl)methanimine
CID 794832
2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene
CID 91876619

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-1-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanimine?
The IUPAC name of N-(3-bromophenyl)-1-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanimine (CID 126137657) is N-(3-bromophenyl)-1-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanimine.
What is the SMILES notation for N-(3-bromophenyl)-1-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanimine?
The canonical SMILES for N-(3-bromophenyl)-1-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanimine is O=[N+]([O-])c1ccc(Sc2ccc(Cl)cc2)c(/C=N/c2cccc(Br)c2)c1.
What is the InChIKey of N-(3-bromophenyl)-1-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanimine?
The InChIKey is JAFJLEHGYVTFPX-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H12BrClN2O2S/c20-14-2-1-3-16(11-14)22-12-13-10-17(23(24)25)6-9-19(13)26-18-7-4-15(21)5-8-18/h1-12H/b22-12+.
What are the key properties of N-(3-bromophenyl)-1-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanimine?
N-(3-bromophenyl)-1-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanimine has a molecular weight of 447.74 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-1-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanimine is sourced from PubChem (CID 126137657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).