2-[5-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid;2-[6-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid

C40H34N6O8S2 — CID 161416716

About 2-[5-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid;2-[6-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid

2-[5-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid;2-[6-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid (PubChem CID 161416716) has the molecular formula C40H34N6O8S2 and a molecular weight of 790.88 g/mol. Its IUPAC name is 2-[5-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid;2-[6-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid;2-[6-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid
• PubChem CID: 161416716
• Molecular Formula: C40H34N6O8S2
• Molecular Weight: 790.88 g/mol
• Exact Mass: 790.19
• IUPAC Name: 2-[5-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid;2-[6-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid
• SMILES: COCCOc1ccc2c(c1)ncn2-c1nc(-c2ccccc2)c(C(=O)O)s1.COCCOc1ccc2ncn(-c3nc(-c4ccccc4)c(C(=O)O)s3)c2c1
• InChI: InChI=1S/2C20H17N3O4S/c1-26-9-10-27-14-7-8-16-15(11-14)21-12-23(16)20-22-17(18(28-20)19(24)25)13-5-3-2-4-6-13;1-26-9-10-27-14-7-8-15-16(11-14)23(12-21-15)20-22-17(18(28-20)19(24)25)13-5-3-2-4-6-13/h2*2-8,11-12H,9-10H2,1H3,(H,24,25)
• InChIKey: VWEHDCXCILGXCJ-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 172.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.88
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid;2-[6-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-[5-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid;2-[6-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid (CID 161416716) is 2-[5-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid;2-[6-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-[5-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid;2-[6-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-[5-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid;2-[6-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid is COCCOc1ccc2c(c1)ncn2-c1nc(-c2ccccc2)c(C(=O)O)s1.COCCOc1ccc2ncn(-c3nc(-c4ccccc4)c(C(=O)O)s3)c2c1.

What is the InChIKey of 2-[5-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid;2-[6-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid?

The InChIKey is VWEHDCXCILGXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H17N3O4S/c1-26-9-10-27-14-7-8-16-15(11-14)21-12-23(16)20-22-17(18(28-20)19(24)25)13-5-3-2-4-6-13;1-26-9-10-27-14-7-8-15-16(11-14)23(12-21-15)20-22-17(18(28-20)19(24)25)13-5-3-2-4-6-13/h2*2-8,11-12H,9-10H2,1H3,(H,24,25).

What are the key properties of 2-[5-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid;2-[6-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid?

2-[5-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid;2-[6-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 790.88 g/mol, XLogP of 7.74, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid;2-[6-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 161416716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).