2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide

C27H21ClN4O2S — CID 39757015

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide (PubChem CID 39757015) has the molecular formula C27H21ClN4O2S and a molecular weight of 501.01 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
• PubChem CID: 39757015
• Molecular Formula: C27H21ClN4O2S
• Molecular Weight: 501.01 g/mol
• Exact Mass: 500.11
• IUPAC Name: 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
• SMILES: O=C(CSc1nc2ccccc2[nH]1)N/N=C\c1c(OCc2ccc(Cl)cc2)ccc2ccccc12
• InChI: InChI=1S/C27H21ClN4O2S/c28-20-12-9-18(10-13-20)16-34-25-14-11-19-5-1-2-6-21(19)22(25)15-29-32-26(33)17-35-27-30-23-7-3-4-8-24(23)31-27/h1-15H,16-17H2,(H,30,31)(H,32,33)/b29-15-
• InChIKey: SFXBHUOUAMPARL-FDVSRXAVSA-N
• XLogP: 6.19
• TPSA: 79.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.01
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide?

The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide (CID 39757015) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide?

The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide is O=C(CSc1nc2ccccc2[nH]1)N/N=C\c1c(OCc2ccc(Cl)cc2)ccc2ccccc12.

What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide?

The InChIKey is SFXBHUOUAMPARL-FDVSRXAVSA-N. The full InChI is InChI=1S/C27H21ClN4O2S/c28-20-12-9-18(10-13-20)16-34-25-14-11-19-5-1-2-6-21(19)22(25)15-29-32-26(33)17-35-27-30-23-7-3-4-8-24(23)31-27/h1-15H,16-17H2,(H,30,31)(H,32,33)/b29-15-.

What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide?

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide has a molecular weight of 501.01 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide is sourced from PubChem (CID 39757015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).