N-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide

C27H23ClN4O3S — CID 6291179

About N-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide

N-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide (PubChem CID 6291179) has the molecular formula C27H23ClN4O3S and a molecular weight of 519.03 g/mol. Its IUPAC name is N-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide
• PubChem CID: 6291179
• Molecular Formula: C27H23ClN4O3S
• Molecular Weight: 519.03 g/mol
• Exact Mass: 518.12
• IUPAC Name: N-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide
• SMILES: COc1ccc(Cc2nc3ccccc3n2CC(=O)N/N=C\c2sc3ccccc3c2Cl)cc1OC
• InChI: InChI=1S/C27H23ClN4O3S/c1-34-21-12-11-17(13-22(21)35-2)14-25-30-19-8-4-5-9-20(19)32(25)16-26(33)31-29-15-24-27(28)18-7-3-6-10-23(18)36-24/h3-13,15H,14,16H2,1-2H3,(H,31,33)/b29-15-
• InChIKey: HVYPSJRNHDKMDZ-FDVSRXAVSA-N
• XLogP: 5.66
• TPSA: 77.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.03
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide?

The IUPAC name of N-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide (CID 6291179) is N-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide.

What is the SMILES notation for N-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide?

The canonical SMILES for N-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide is COc1ccc(Cc2nc3ccccc3n2CC(=O)N/N=C\c2sc3ccccc3c2Cl)cc1OC.

What is the InChIKey of N-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide?

The InChIKey is HVYPSJRNHDKMDZ-FDVSRXAVSA-N. The full InChI is InChI=1S/C27H23ClN4O3S/c1-34-21-12-11-17(13-22(21)35-2)14-25-30-19-8-4-5-9-20(19)32(25)16-26(33)31-29-15-24-27(28)18-7-3-6-10-23(18)36-24/h3-13,15H,14,16H2,1-2H3,(H,31,33)/b29-15-.

What are the key properties of N-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide?

N-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide has a molecular weight of 519.03 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide is sourced from PubChem (CID 6291179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).