2-[5-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)pyrrol-3-yl]-1,3-thiazole

C28H20N12S2 — CID 141270589

About 2-[5-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)pyrrol-3-yl]-1,3-thiazole

2-[5-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)pyrrol-3-yl]-1,3-thiazole (PubChem CID 141270589) has the molecular formula C28H20N12S2 and a molecular weight of 588.69 g/mol. Its IUPAC name is 2-[5-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)pyrrol-3-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[5-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)pyrrol-3-yl]-1,3-thiazole
• PubChem CID: 141270589
• Molecular Formula: C28H20N12S2
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.14
• IUPAC Name: 2-[5-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)pyrrol-3-yl]-1,3-thiazole
• SMILES: c1cnnc(C2(c3nccs3)C(c3ccn[nH]3)=C(c3ncc[nH]3)N(c3ccc[nH]3)C2(c2cnccn2)c2ccsn2)c1
• InChI: InChI=1S/C28H20N12S2/c1-3-19(38-35-8-1)27(26-34-14-16-41-26)23(18-5-9-36-37-18)24(25-32-12-13-33-25)40(22-4-2-7-31-22)28(27,20-6-15-42-39-20)21-17-29-10-11-30-21/h1-17,31H,(H,32,33)(H,36,37)
• InChIKey: CCZVDSBFCKMIKT-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 153.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)pyrrol-3-yl]-1,3-thiazole?

The IUPAC name of 2-[5-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)pyrrol-3-yl]-1,3-thiazole (CID 141270589) is 2-[5-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)pyrrol-3-yl]-1,3-thiazole.

What is the SMILES notation for 2-[5-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)pyrrol-3-yl]-1,3-thiazole?

The canonical SMILES for 2-[5-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)pyrrol-3-yl]-1,3-thiazole is c1cnnc(C2(c3nccs3)C(c3ccn[nH]3)=C(c3ncc[nH]3)N(c3ccc[nH]3)C2(c2cnccn2)c2ccsn2)c1.

What is the InChIKey of 2-[5-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)pyrrol-3-yl]-1,3-thiazole?

The InChIKey is CCZVDSBFCKMIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N12S2/c1-3-19(38-35-8-1)27(26-34-14-16-41-26)23(18-5-9-36-37-18)24(25-32-12-13-33-25)40(22-4-2-7-31-22)28(27,20-6-15-42-39-20)21-17-29-10-11-30-21/h1-17,31H,(H,32,33)(H,36,37).

What are the key properties of 2-[5-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)pyrrol-3-yl]-1,3-thiazole?

2-[5-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)pyrrol-3-yl]-1,3-thiazole has a molecular weight of 588.69 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)pyrrol-3-yl]-1,3-thiazole is sourced from PubChem (CID 141270589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).