N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]naphthalene-1-carboxamide

C23H16N4O2S — CID 126189660

About N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]naphthalene-1-carboxamide

N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]naphthalene-1-carboxamide (PubChem CID 126189660) has the molecular formula C23H16N4O2S and a molecular weight of 412.47 g/mol. Its IUPAC name is N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]naphthalene-1-carboxamide
• PubChem CID: 126189660
• Molecular Formula: C23H16N4O2S
• Molecular Weight: 412.47 g/mol
• Exact Mass: 412.10
• IUPAC Name: N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]naphthalene-1-carboxamide
• SMILES: O=C(N/N=C\c1ccc(Sc2nc3ccccc3[nH]2)o1)c1cccc2ccccc12
• InChI: InChI=1S/C23H16N4O2S/c28-22(18-9-5-7-15-6-1-2-8-17(15)18)27-24-14-16-12-13-21(29-16)30-23-25-19-10-3-4-11-20(19)26-23/h1-14H,(H,25,26)(H,27,28)/b24-14-
• InChIKey: BUVGKUMSHKJAPF-OYKKKHCWSA-N
• XLogP: 5.22
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.47
LogP ≤ 5	5.22
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 N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]naphthalene-1-carboxamide?

The IUPAC name of N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]naphthalene-1-carboxamide (CID 126189660) is N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]naphthalene-1-carboxamide.

What is the SMILES notation for N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]naphthalene-1-carboxamide?

The canonical SMILES for N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]naphthalene-1-carboxamide is O=C(N/N=C\c1ccc(Sc2nc3ccccc3[nH]2)o1)c1cccc2ccccc12.

What is the InChIKey of N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]naphthalene-1-carboxamide?

The InChIKey is BUVGKUMSHKJAPF-OYKKKHCWSA-N. The full InChI is InChI=1S/C23H16N4O2S/c28-22(18-9-5-7-15-6-1-2-8-17(15)18)27-24-14-16-12-13-21(29-16)30-23-25-19-10-3-4-11-20(19)26-23/h1-14H,(H,25,26)(H,27,28)/b24-14-.

What are the key properties of N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]naphthalene-1-carboxamide?

N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]naphthalene-1-carboxamide has a molecular weight of 412.47 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]naphthalene-1-carboxamide is sourced from PubChem (CID 126189660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).