3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)-3H-pyrazol-4-yl]-1,2-benzoxazole

C25H15N9O2S2 — CID 140976019

About 3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)-3H-pyrazol-4-yl]-1,2-benzoxazole

3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)-3H-pyrazol-4-yl]-1,2-benzoxazole (PubChem CID 140976019) has the molecular formula C25H15N9O2S2 and a molecular weight of 537.59 g/mol. Its IUPAC name is 3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)-3H-pyrazol-4-yl]-1,2-benzoxazole.

Molecular Properties

• Compound Name: 3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)-3H-pyrazol-4-yl]-1,2-benzoxazole
• PubChem CID: 140976019
• Molecular Formula: C25H15N9O2S2
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.08
• IUPAC Name: 3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)-3H-pyrazol-4-yl]-1,2-benzoxazole
• SMILES: c1ccc2c(C3=C(c4ccon4)N(c4nsc5ccccc45)N(c4ccsn4)C3c3cn[nH]n3)noc2c1
• InChI: InChI=1S/C25H15N9O2S2/c1-3-7-18-14(5-1)22(29-36-18)21-23(16-9-11-35-28-16)34(25-15-6-2-4-8-19(15)38-31-25)33(20-10-12-37-30-20)24(21)17-13-26-32-27-17/h1-13,24H,(H,26,27,32)
• InChIKey: ZRGNMRLQODLBQF-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 125.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)-3H-pyrazol-4-yl]-1,2-benzoxazole?

The IUPAC name of 3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)-3H-pyrazol-4-yl]-1,2-benzoxazole (CID 140976019) is 3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)-3H-pyrazol-4-yl]-1,2-benzoxazole.

What is the SMILES notation for 3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)-3H-pyrazol-4-yl]-1,2-benzoxazole?

The canonical SMILES for 3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)-3H-pyrazol-4-yl]-1,2-benzoxazole is c1ccc2c(C3=C(c4ccon4)N(c4nsc5ccccc45)N(c4ccsn4)C3c3cn[nH]n3)noc2c1.

What is the InChIKey of 3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)-3H-pyrazol-4-yl]-1,2-benzoxazole?

The InChIKey is ZRGNMRLQODLBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N9O2S2/c1-3-7-18-14(5-1)22(29-36-18)21-23(16-9-11-35-28-16)34(25-15-6-2-4-8-19(15)38-31-25)33(20-10-12-37-30-20)24(21)17-13-26-32-27-17/h1-13,24H,(H,26,27,32).

What are the key properties of 3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)-3H-pyrazol-4-yl]-1,2-benzoxazole?

3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)-3H-pyrazol-4-yl]-1,2-benzoxazole has a molecular weight of 537.59 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)-3H-pyrazol-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 140976019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).