methyl 4-[(2R,3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate

C34H25N3O7S2 — CID 99665141

About methyl 4-[(2R,3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(2R,3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 99665141) has the molecular formula C34H25N3O7S2 and a molecular weight of 651.72 g/mol. Its IUPAC name is methyl 4-[(2R,3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2R,3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate
• PubChem CID: 99665141
• Molecular Formula: C34H25N3O7S2
• Molecular Weight: 651.72 g/mol
• Exact Mass: 651.11
• IUPAC Name: methyl 4-[(2R,3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate
• SMILES: COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1
• InChI: InChI=1S/C34H25N3O7S2/c1-42-32(41)21-11-9-20(10-12-21)28-27(29(38)22-13-14-25-26(17-22)44-16-15-43-25)30(39)31(40)37(28)33-35-36-34(46-33)45-18-23-7-4-6-19-5-2-3-8-24(19)23/h2-14,17,28,38H,15-16,18H2,1H3/b29-27+/t28-/m1/s1
• InChIKey: YOZWDEBXMQWRAT-DFXXOVSGSA-N
• XLogP: 6.17
• TPSA: 128.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.72
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate?

The IUPAC name of methyl 4-[(2R,3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 99665141) is methyl 4-[(2R,3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate.

What is the SMILES notation for methyl 4-[(2R,3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate?

The canonical SMILES for methyl 4-[(2R,3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1.

What is the InChIKey of methyl 4-[(2R,3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate?

The InChIKey is YOZWDEBXMQWRAT-DFXXOVSGSA-N. The full InChI is InChI=1S/C34H25N3O7S2/c1-42-32(41)21-11-9-20(10-12-21)28-27(29(38)22-13-14-25-26(17-22)44-16-15-43-25)30(39)31(40)37(28)33-35-36-34(46-33)45-18-23-7-4-6-19-5-2-3-8-24(19)23/h2-14,17,28,38H,15-16,18H2,1H3/b29-27+/t28-/m1/s1.

What are the key properties of methyl 4-[(2R,3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate?

methyl 4-[(2R,3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 651.72 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2R,3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 99665141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).