6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine

C₂₁H₁₂N₄O₂S — CID 123411823

About 6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine

6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine (PubChem CID 123411823) has the molecular formula C₂₁H₁₂N₄O₂S and a molecular weight of 384.42 g/mol. Its IUPAC name is 6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine.

Molecular Properties

• Compound Name: 6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine
• PubChem CID: 123411823
• Molecular Formula: C₂₁H₁₂N₄O₂S
• Molecular Weight: 384.42 g/mol
• Exact Mass: 384.07
• IUPAC Name: 6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine
• SMILES: Nc1noc2cc(-c3ccc4ocnc4c3-c3nc4ccccc4s3)ccc12
• InChI: InChI=1S/C21H12N4O2S/c22-20-13-6-5-11(9-16(13)27-25-20)12-7-8-15-19(23-10-26-15)18(12)21-24-14-3-1-2-4-17(14)28-21/h1-10H,(H2,22,25)
• InChIKey: GINJFCYFHDNXIY-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 90.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.42
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine?

The IUPAC name of 6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine (CID 123411823) is 6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine.

What is the SMILES notation for 6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine?

The canonical SMILES for 6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine is Nc1noc2cc(-c3ccc4ocnc4c3-c3nc4ccccc4s3)ccc12.

What is the InChIKey of 6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine?

The InChIKey is GINJFCYFHDNXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N4O2S/c22-20-13-6-5-11(9-16(13)27-25-20)12-7-8-15-19(23-10-26-15)18(12)21-24-14-3-1-2-4-17(14)28-21/h1-10H,(H2,22,25).

What are the key properties of 6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine?

6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine has a molecular weight of 384.42 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 123411823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123411823 — identifiers, structure, computed properties (public domain)

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