2-[4-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridazin-3-yl-5-pyrimidin-2-yl-1-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazin-2-yl]-1,3-benzothiazole

C31H20N14S3 — CID 141108569

About 2-[4-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridazin-3-yl-5-pyrimidin-2-yl-1-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazin-2-yl]-1,3-benzothiazole

2-[4-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridazin-3-yl-5-pyrimidin-2-yl-1-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazin-2-yl]-1,3-benzothiazole (PubChem CID 141108569) has the molecular formula C31H20N14S3 and a molecular weight of 684.80 g/mol. Its IUPAC name is 2-[4-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridazin-3-yl-5-pyrimidin-2-yl-1-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazin-2-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[4-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridazin-3-yl-5-pyrimidin-2-yl-1-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazin-2-yl]-1,3-benzothiazole
• PubChem CID: 141108569
• Molecular Formula: C31H20N14S3
• Molecular Weight: 684.80 g/mol
• Exact Mass: 684.12
• IUPAC Name: 2-[4-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridazin-3-yl-5-pyrimidin-2-yl-1-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazin-2-yl]-1,3-benzothiazole
• SMILES: c1cnc(C2=C(c3cccnn3)N(c3ccsn3)N(c3nc4ccccc4s3)N(c3nccs3)C2(c2cnccn2)c2ncc[nH]2)nc1
• InChI: InChI=1S/C31H20N14S3/c1-2-7-22-20(5-1)40-30(48-22)45-43(24-8-17-47-42-24)26(21-6-3-11-39-41-21)25(27-34-9-4-10-35-27)31(28-36-14-15-37-28,23-19-32-12-13-33-23)44(45)29-38-16-18-46-29/h1-19H,(H,36,37)
• InChIKey: MQDXOXNCRIAWLF-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 154.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.80
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridazin-3-yl-5-pyrimidin-2-yl-1-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazin-2-yl]-1,3-benzothiazole?

The IUPAC name of 2-[4-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridazin-3-yl-5-pyrimidin-2-yl-1-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazin-2-yl]-1,3-benzothiazole (CID 141108569) is 2-[4-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridazin-3-yl-5-pyrimidin-2-yl-1-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazin-2-yl]-1,3-benzothiazole.

What is the SMILES notation for 2-[4-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridazin-3-yl-5-pyrimidin-2-yl-1-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazin-2-yl]-1,3-benzothiazole?

The canonical SMILES for 2-[4-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridazin-3-yl-5-pyrimidin-2-yl-1-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazin-2-yl]-1,3-benzothiazole is c1cnc(C2=C(c3cccnn3)N(c3ccsn3)N(c3nc4ccccc4s3)N(c3nccs3)C2(c2cnccn2)c2ncc[nH]2)nc1.

What is the InChIKey of 2-[4-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridazin-3-yl-5-pyrimidin-2-yl-1-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazin-2-yl]-1,3-benzothiazole?

The InChIKey is MQDXOXNCRIAWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N14S3/c1-2-7-22-20(5-1)40-30(48-22)45-43(24-8-17-47-42-24)26(21-6-3-11-39-41-21)25(27-34-9-4-10-35-27)31(28-36-14-15-37-28,23-19-32-12-13-33-23)44(45)29-38-16-18-46-29/h1-19H,(H,36,37).

What are the key properties of 2-[4-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridazin-3-yl-5-pyrimidin-2-yl-1-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazin-2-yl]-1,3-benzothiazole?

2-[4-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridazin-3-yl-5-pyrimidin-2-yl-1-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazin-2-yl]-1,3-benzothiazole has a molecular weight of 684.80 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridazin-3-yl-5-pyrimidin-2-yl-1-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 141108569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).