2-[4-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-naphthalen-1-yl-1-phenylsulfanyl-5-(1H-pyrazol-5-yl)-3H-pyrrol-2-yl]-1,3-thiazole

C37H26N6OS2 — CID 141260624

About 2-[4-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-naphthalen-1-yl-1-phenylsulfanyl-5-(1H-pyrazol-5-yl)-3H-pyrrol-2-yl]-1,3-thiazole

2-[4-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-naphthalen-1-yl-1-phenylsulfanyl-5-(1H-pyrazol-5-yl)-3H-pyrrol-2-yl]-1,3-thiazole (PubChem CID 141260624) has the molecular formula C37H26N6OS2 and a molecular weight of 634.79 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-naphthalen-1-yl-1-phenylsulfanyl-5-(1H-pyrazol-5-yl)-3H-pyrrol-2-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[4-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-naphthalen-1-yl-1-phenylsulfanyl-5-(1H-pyrazol-5-yl)-3H-pyrrol-2-yl]-1,3-thiazole
• PubChem CID: 141260624
• Molecular Formula: C37H26N6OS2
• Molecular Weight: 634.79 g/mol
• Exact Mass: 634.16
• IUPAC Name: 2-[4-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-naphthalen-1-yl-1-phenylsulfanyl-5-(1H-pyrazol-5-yl)-3H-pyrrol-2-yl]-1,3-thiazole
• SMILES: c1ccc(SN2C(c3ccn[nH]3)=C(c3nc4ccccc4[nH]3)C(c3cccc4ccccc34)C2(c2ccco2)c2nccs2)cc1
• InChI: InChI=1S/C37H26N6OS2/c1-2-12-25(13-3-1)46-43-34(30-19-20-39-42-30)32(35-40-28-16-6-7-17-29(28)41-35)33(27-15-8-11-24-10-4-5-14-26(24)27)37(43,31-18-9-22-44-31)36-38-21-23-45-36/h1-23,33H,(H,39,42)(H,40,41)
• InChIKey: OECGSICCHKWQDF-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 86.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.79
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-naphthalen-1-yl-1-phenylsulfanyl-5-(1H-pyrazol-5-yl)-3H-pyrrol-2-yl]-1,3-thiazole?

The IUPAC name of 2-[4-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-naphthalen-1-yl-1-phenylsulfanyl-5-(1H-pyrazol-5-yl)-3H-pyrrol-2-yl]-1,3-thiazole (CID 141260624) is 2-[4-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-naphthalen-1-yl-1-phenylsulfanyl-5-(1H-pyrazol-5-yl)-3H-pyrrol-2-yl]-1,3-thiazole.

What is the SMILES notation for 2-[4-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-naphthalen-1-yl-1-phenylsulfanyl-5-(1H-pyrazol-5-yl)-3H-pyrrol-2-yl]-1,3-thiazole?

The canonical SMILES for 2-[4-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-naphthalen-1-yl-1-phenylsulfanyl-5-(1H-pyrazol-5-yl)-3H-pyrrol-2-yl]-1,3-thiazole is c1ccc(SN2C(c3ccn[nH]3)=C(c3nc4ccccc4[nH]3)C(c3cccc4ccccc34)C2(c2ccco2)c2nccs2)cc1.

What is the InChIKey of 2-[4-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-naphthalen-1-yl-1-phenylsulfanyl-5-(1H-pyrazol-5-yl)-3H-pyrrol-2-yl]-1,3-thiazole?

The InChIKey is OECGSICCHKWQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N6OS2/c1-2-12-25(13-3-1)46-43-34(30-19-20-39-42-30)32(35-40-28-16-6-7-17-29(28)41-35)33(27-15-8-11-24-10-4-5-14-26(24)27)37(43,31-18-9-22-44-31)36-38-21-23-45-36/h1-23,33H,(H,39,42)(H,40,41).

What are the key properties of 2-[4-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-naphthalen-1-yl-1-phenylsulfanyl-5-(1H-pyrazol-5-yl)-3H-pyrrol-2-yl]-1,3-thiazole?

2-[4-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-naphthalen-1-yl-1-phenylsulfanyl-5-(1H-pyrazol-5-yl)-3H-pyrrol-2-yl]-1,3-thiazole has a molecular weight of 634.79 g/mol, XLogP of 9.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-naphthalen-1-yl-1-phenylsulfanyl-5-(1H-pyrazol-5-yl)-3H-pyrrol-2-yl]-1,3-thiazole is sourced from PubChem (CID 141260624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).