2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]acetamide

C25H20N4O3S — CID 135890922

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]acetamide (PubChem CID 135890922) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]acetamide
• PubChem CID: 135890922
• Molecular Formula: C25H20N4O3S
• Molecular Weight: 456.53 g/mol
• Exact Mass: 456.13
• IUPAC Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]acetamide
• SMILES: O=C(CSc1nc2ccccc2o1)N/N=C\c1c[nH]c2ccc(OCc3ccccc3)cc12
• InChI: InChI=1S/C25H20N4O3S/c30-24(16-33-25-28-22-8-4-5-9-23(22)32-25)29-27-14-18-13-26-21-11-10-19(12-20(18)21)31-15-17-6-2-1-3-7-17/h1-14,26H,15-16H2,(H,29,30)/b27-14-
• InChIKey: CWJQKCOYTVQITF-VYYCAZPPSA-N
• XLogP: 5.13
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.53
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]acetamide?

The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]acetamide (CID 135890922) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]acetamide.

What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]acetamide?

The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]acetamide is O=C(CSc1nc2ccccc2o1)N/N=C\c1c[nH]c2ccc(OCc3ccccc3)cc12.

What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]acetamide?

The InChIKey is CWJQKCOYTVQITF-VYYCAZPPSA-N. The full InChI is InChI=1S/C25H20N4O3S/c30-24(16-33-25-28-22-8-4-5-9-23(22)32-25)29-27-14-18-13-26-21-11-10-19(12-20(18)21)31-15-17-6-2-1-3-7-17/h1-14,26H,15-16H2,(H,29,30)/b27-14-.

What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]acetamide?

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]acetamide has a molecular weight of 456.53 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]acetamide is sourced from PubChem (CID 135890922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).