N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide

C25H23BrN4OS — CID 6002006

IUPACN-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
SMILESC/C(=N/NC(=O)CSc1nc2ccccc2n1Cc1ccc(C)cc1)c1ccc(Br)cc1
InChIInChI=1S/C25H23BrN4OS/c1-17-7-9-19(10-8-17)15-30-23-6-4-3-5-22(23)27-25(30)32-16-24(31)29-28-18(2)20-11-13-21(26)14-12-20/h3-14H,15-16H2,1-2H3,(H,29,31)/b28-18-
InChIKeyJRZUVKBFFQFRRV-VEILYXNESA-N
MW507.46 g/mol
LogP5.79
Rot. Bonds7

About N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide

N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide (PubChem CID 6002006) has the molecular formula C25H23BrN4OS and a molecular weight of 507.46 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
PubChem CID6002006
Molecular FormulaC25H23BrN4OS
Molecular Weight507.46 g/mol
Exact Mass506.08
IUPAC NameN-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
SMILESC/C(=N/NC(=O)CSc1nc2ccccc2n1Cc1ccc(C)cc1)c1ccc(Br)cc1
InChIInChI=1S/C25H23BrN4OS/c1-17-7-9-19(10-8-17)15-30-23-6-4-3-5-22(23)27-25(30)32-16-24(31)29-28-18(2)20-11-13-21(26)14-12-20/h3-14H,15-16H2,1-2H3,(H,29,31)/b28-18-
InChIKeyJRZUVKBFFQFRRV-VEILYXNESA-N
XLogP5.79
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.46
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(4-hydroxyphenyl)ethylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 4195477
N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 135704394
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 6082659
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide
CID 5344545
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 4310801
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-bromophenyl)methylideneamino]acetamide
CID 5344448
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6133773
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-phenylphenyl)ethylideneamino]acetamide
CID 4508452
2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 4227291
2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 6179126
N-[1-(4-bromophenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3400105
2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 6006785

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide (CID 6002006) is N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide is C/C(=N/NC(=O)CSc1nc2ccccc2n1Cc1ccc(C)cc1)c1ccc(Br)cc1.
What is the InChIKey of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide?
The InChIKey is JRZUVKBFFQFRRV-VEILYXNESA-N. The full InChI is InChI=1S/C25H23BrN4OS/c1-17-7-9-19(10-8-17)15-30-23-6-4-3-5-22(23)27-25(30)32-16-24(31)29-28-18(2)20-11-13-21(26)14-12-20/h3-14H,15-16H2,1-2H3,(H,29,31)/b28-18-.
What are the key properties of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide?
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide has a molecular weight of 507.46 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 6002006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).