N-[(Z)-(2-bromophenyl)methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide

C21H16BrClN2OS — CID 94837906

IUPACN-[(Z)-(2-bromophenyl)methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
SMILESO=C(N/N=C\c1ccccc1Br)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H16BrClN2OS/c22-20-4-2-1-3-17(20)13-24-25-21(26)16-7-5-15(6-8-16)14-27-19-11-9-18(23)10-12-19/h1-13H,14H2,(H,25,26)/b24-13-
InChIKeySAYHDBSCLJYYQJ-CFRMEGHHSA-N
MW459.80 g/mol
LogP6.16
Rot. Bonds6

About N-[(Z)-(2-bromophenyl)methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide

N-[(Z)-(2-bromophenyl)methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide (PubChem CID 94837906) has the molecular formula C21H16BrClN2OS and a molecular weight of 459.80 g/mol. Its IUPAC name is N-[(Z)-(2-bromophenyl)methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(Z)-(2-bromophenyl)methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
PubChem CID94837906
Molecular FormulaC21H16BrClN2OS
Molecular Weight459.80 g/mol
Exact Mass457.99
IUPAC NameN-[(Z)-(2-bromophenyl)methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
SMILESO=C(N/N=C\c1ccccc1Br)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H16BrClN2OS/c22-20-4-2-1-3-17(20)13-24-25-21(26)16-7-5-15(6-8-16)14-27-19-11-9-18(23)10-12-19/h1-13H,14H2,(H,25,26)/b24-13-
InChIKeySAYHDBSCLJYYQJ-CFRMEGHHSA-N
XLogP6.16
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.80
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 98055886
4-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 98058714
N-[2-(4-chlorophenyl)ethylideneamino]benzamide
CID 123356691
4-[(4-chlorophenyl)sulfanylmethyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
CID 18267513
4-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
CID 137172349
N-[(2-bromophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 2311965
4-(phenylsulfanylmethyl)-N-[(Z)-pyridin-2-ylmethylideneamino]benzamide
CID 5412791
N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 18555195
N-[[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]benzamide
CID 3521596
N-[[2-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-4-sulfamoylbenzamide
CID 6736304
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(phenylsulfanylmethyl)benzamide
CID 92851030
N-[(E)-(2-bromophenyl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 88863764

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-bromophenyl)methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide?
The IUPAC name of N-[(Z)-(2-bromophenyl)methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide (CID 94837906) is N-[(Z)-(2-bromophenyl)methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(Z)-(2-bromophenyl)methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[(Z)-(2-bromophenyl)methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide is O=C(N/N=C\c1ccccc1Br)c1ccc(CSc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(Z)-(2-bromophenyl)methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide?
The InChIKey is SAYHDBSCLJYYQJ-CFRMEGHHSA-N. The full InChI is InChI=1S/C21H16BrClN2OS/c22-20-4-2-1-3-17(20)13-24-25-21(26)16-7-5-15(6-8-16)14-27-19-11-9-18(23)10-12-19/h1-13H,14H2,(H,25,26)/b24-13-.
What are the key properties of N-[(Z)-(2-bromophenyl)methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide?
N-[(Z)-(2-bromophenyl)methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide has a molecular weight of 459.80 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-bromophenyl)methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide is sourced from PubChem (CID 94837906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).