2-[5-(6-methoxy-3-pyridinyl)-4-(1-methylbenzimidazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole

C28H19N5O2S — CID 141175830

About 2-[5-(6-methoxy-3-pyridinyl)-4-(1-methylbenzimidazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole

2-[5-(6-methoxy-3-pyridinyl)-4-(1-methylbenzimidazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole (PubChem CID 141175830) has the molecular formula C28H19N5O2S and a molecular weight of 489.56 g/mol. Its IUPAC name is 2-[5-(6-methoxy-3-pyridinyl)-4-(1-methylbenzimidazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[5-(6-methoxy-3-pyridinyl)-4-(1-methylbenzimidazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole
• PubChem CID: 141175830
• Molecular Formula: C28H19N5O2S
• Molecular Weight: 489.56 g/mol
• Exact Mass: 489.13
• IUPAC Name: 2-[5-(6-methoxy-3-pyridinyl)-4-(1-methylbenzimidazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole
• SMILES: COc1ccc(-c2ccc3sc(-c4nc5ccccc5o4)nc3c2-c2nc3ccccc3n2C)cn1
• InChI: InChI=1S/C28H19N5O2S/c1-33-20-9-5-3-7-18(20)30-26(33)24-17(16-11-14-23(34-2)29-15-16)12-13-22-25(24)32-28(36-22)27-31-19-8-4-6-10-21(19)35-27/h3-15H,1-2H3
• InChIKey: QPMGEJMZECDIJN-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 78.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.56
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-methoxy-3-pyridinyl)-4-(1-methylbenzimidazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole?

The IUPAC name of 2-[5-(6-methoxy-3-pyridinyl)-4-(1-methylbenzimidazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole (CID 141175830) is 2-[5-(6-methoxy-3-pyridinyl)-4-(1-methylbenzimidazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[5-(6-methoxy-3-pyridinyl)-4-(1-methylbenzimidazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[5-(6-methoxy-3-pyridinyl)-4-(1-methylbenzimidazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole is COc1ccc(-c2ccc3sc(-c4nc5ccccc5o4)nc3c2-c2nc3ccccc3n2C)cn1.

What is the InChIKey of 2-[5-(6-methoxy-3-pyridinyl)-4-(1-methylbenzimidazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole?

The InChIKey is QPMGEJMZECDIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N5O2S/c1-33-20-9-5-3-7-18(20)30-26(33)24-17(16-11-14-23(34-2)29-15-16)12-13-22-25(24)32-28(36-22)27-31-19-8-4-6-10-21(19)35-27/h3-15H,1-2H3.

What are the key properties of 2-[5-(6-methoxy-3-pyridinyl)-4-(1-methylbenzimidazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole?

2-[5-(6-methoxy-3-pyridinyl)-4-(1-methylbenzimidazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole has a molecular weight of 489.56 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(6-methoxy-3-pyridinyl)-4-(1-methylbenzimidazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 141175830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).