N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C28H23ClN6O3S — CID 17048048

About N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 17048048) has the molecular formula C28H23ClN6O3S and a molecular weight of 559.05 g/mol. Its IUPAC name is N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 17048048
• Molecular Formula: C28H23ClN6O3S
• Molecular Weight: 559.05 g/mol
• Exact Mass: 558.12
• IUPAC Name: N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: Cc1cccc(Cl)c1COc1ccc(/C=N/NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)o1
• InChI: InChI=1S/C28H23ClN6O3S/c1-19-7-5-11-24(29)23(19)17-37-26-13-12-22(38-26)16-31-32-25(36)18-39-28-34-33-27(20-8-6-14-30-15-20)35(28)21-9-3-2-4-10-21/h2-16H,17-18H2,1H3,(H,32,36)/b31-16+
• InChIKey: WGNAXMOGFPAXEN-WCMJOSRZSA-N
• XLogP: 5.71
• TPSA: 107.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.05
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 17048048) is N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1cccc(Cl)c1COc1ccc(/C=N/NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)o1.

What is the InChIKey of N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The InChIKey is WGNAXMOGFPAXEN-WCMJOSRZSA-N. The full InChI is InChI=1S/C28H23ClN6O3S/c1-19-7-5-11-24(29)23(19)17-37-26-13-12-22(38-26)16-31-32-25(36)18-39-28-34-33-27(20-8-6-14-30-15-20)35(28)21-9-3-2-4-10-21/h2-16H,17-18H2,1H3,(H,32,36)/b31-16+.

What are the key properties of N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 559.05 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 17048048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).