4-(1,3-benzothiazol-2-yl)-3-[5-[6-pyridazin-3-yl-5-(1,2-thiazol-3-yl)pyrimidin-4-yl]-1H-pyrazol-4-yl]-1,2-oxazole

C24H13N9OS2 — CID 136500365

About 4-(1,3-benzothiazol-2-yl)-3-[5-[6-pyridazin-3-yl-5-(1,2-thiazol-3-yl)pyrimidin-4-yl]-1H-pyrazol-4-yl]-1,2-oxazole

4-(1,3-benzothiazol-2-yl)-3-[5-[6-pyridazin-3-yl-5-(1,2-thiazol-3-yl)pyrimidin-4-yl]-1H-pyrazol-4-yl]-1,2-oxazole (PubChem CID 136500365) has the molecular formula C24H13N9OS2 and a molecular weight of 507.56 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-3-[5-[6-pyridazin-3-yl-5-(1,2-thiazol-3-yl)pyrimidin-4-yl]-1H-pyrazol-4-yl]-1,2-oxazole.

Molecular Properties

• Compound Name: 4-(1,3-benzothiazol-2-yl)-3-[5-[6-pyridazin-3-yl-5-(1,2-thiazol-3-yl)pyrimidin-4-yl]-1H-pyrazol-4-yl]-1,2-oxazole
• PubChem CID: 136500365
• Molecular Formula: C24H13N9OS2
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.07
• IUPAC Name: 4-(1,3-benzothiazol-2-yl)-3-[5-[6-pyridazin-3-yl-5-(1,2-thiazol-3-yl)pyrimidin-4-yl]-1H-pyrazol-4-yl]-1,2-oxazole
• SMILES: c1cnnc(-c2ncnc(-c3[nH]ncc3-c3nocc3-c3nc4ccccc4s3)c2-c2ccsn2)c1
• InChI: InChI=1S/C24H13N9OS2/c1-2-6-18-15(4-1)29-24(36-18)14-11-34-32-20(14)13-10-28-31-21(13)23-19(16-7-9-35-33-16)22(25-12-26-23)17-5-3-8-27-30-17/h1-12H,(H,28,31)
• InChIKey: STNGDLRDDYCCKF-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 132.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-[5-[6-pyridazin-3-yl-5-(1,2-thiazol-3-yl)pyrimidin-4-yl]-1H-pyrazol-4-yl]-1,2-oxazole?

The IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-[5-[6-pyridazin-3-yl-5-(1,2-thiazol-3-yl)pyrimidin-4-yl]-1H-pyrazol-4-yl]-1,2-oxazole (CID 136500365) is 4-(1,3-benzothiazol-2-yl)-3-[5-[6-pyridazin-3-yl-5-(1,2-thiazol-3-yl)pyrimidin-4-yl]-1H-pyrazol-4-yl]-1,2-oxazole.

What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-3-[5-[6-pyridazin-3-yl-5-(1,2-thiazol-3-yl)pyrimidin-4-yl]-1H-pyrazol-4-yl]-1,2-oxazole?

The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-3-[5-[6-pyridazin-3-yl-5-(1,2-thiazol-3-yl)pyrimidin-4-yl]-1H-pyrazol-4-yl]-1,2-oxazole is c1cnnc(-c2ncnc(-c3[nH]ncc3-c3nocc3-c3nc4ccccc4s3)c2-c2ccsn2)c1.

What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-3-[5-[6-pyridazin-3-yl-5-(1,2-thiazol-3-yl)pyrimidin-4-yl]-1H-pyrazol-4-yl]-1,2-oxazole?

The InChIKey is STNGDLRDDYCCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13N9OS2/c1-2-6-18-15(4-1)29-24(36-18)14-11-34-32-20(14)13-10-28-31-21(13)23-19(16-7-9-35-33-16)22(25-12-26-23)17-5-3-8-27-30-17/h1-12H,(H,28,31).

What are the key properties of 4-(1,3-benzothiazol-2-yl)-3-[5-[6-pyridazin-3-yl-5-(1,2-thiazol-3-yl)pyrimidin-4-yl]-1H-pyrazol-4-yl]-1,2-oxazole?

4-(1,3-benzothiazol-2-yl)-3-[5-[6-pyridazin-3-yl-5-(1,2-thiazol-3-yl)pyrimidin-4-yl]-1H-pyrazol-4-yl]-1,2-oxazole has a molecular weight of 507.56 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzothiazol-2-yl)-3-[5-[6-pyridazin-3-yl-5-(1,2-thiazol-3-yl)pyrimidin-4-yl]-1H-pyrazol-4-yl]-1,2-oxazole is sourced from PubChem (CID 136500365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).