methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enoate

C24H23N5O7S2 — CID 136877544

About methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enoate

methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enoate (PubChem CID 136877544) has the molecular formula C24H23N5O7S2 and a molecular weight of 557.61 g/mol. Its IUPAC name is methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enoate.

Molecular Properties

• Compound Name: methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enoate
• PubChem CID: 136877544
• Molecular Formula: C24H23N5O7S2
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.10
• IUPAC Name: methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enoate
• SMILES: COC(=O)C(=C(O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C24H23N5O7S2/c1-34-23(31)20(21-25-17-7-2-3-8-18(17)26-21)19(30)14-37-24-28-27-22(36-24)15-5-4-6-16(13-15)38(32,33)29-9-11-35-12-10-29/h2-8,13,30H,9-12,14H2,1H3,(H,25,26)
• InChIKey: VAXJDUVYNANENF-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 160.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enoate?

The IUPAC name of methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enoate (CID 136877544) is methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enoate.

What is the SMILES notation for methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enoate?

The canonical SMILES for methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enoate is COC(=O)C(=C(O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)c1nc2ccccc2[nH]1.

What is the InChIKey of methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enoate?

The InChIKey is VAXJDUVYNANENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O7S2/c1-34-23(31)20(21-25-17-7-2-3-8-18(17)26-21)19(30)14-37-24-28-27-22(36-24)15-5-4-6-16(13-15)38(32,33)29-9-11-35-12-10-29/h2-8,13,30H,9-12,14H2,1H3,(H,25,26).

What are the key properties of methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enoate?

methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enoate has a molecular weight of 557.61 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enoate is sourced from PubChem (CID 136877544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).