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

C35H27N3O6S2 — CID 99665129

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

methyl 4-[(2S,3E)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 99665129) has the molecular formula C35H27N3O6S2 and a molecular weight of 649.75 g/mol. Its IUPAC name is methyl 4-[(2S,3E)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2S,3E)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate
• PubChem CID: 99665129
• Molecular Formula: C35H27N3O6S2
• Molecular Weight: 649.75 g/mol
• Exact Mass: 649.13
• IUPAC Name: methyl 4-[(2S,3E)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]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)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1
• InChI: InChI=1S/C35H27N3O6S2/c1-19-16-25-17-23(14-15-27(25)44-19)30(39)28-29(21-10-12-22(13-11-21)33(42)43-2)38(32(41)31(28)40)34-36-37-35(46-34)45-18-24-8-5-7-20-6-3-4-9-26(20)24/h3-15,17,19,29,39H,16,18H2,1-2H3/b30-28+/t19-,29-/m0/s1
• InChIKey: MWQIIKDOJYSFOA-QMDVFYPZSA-N
• XLogP: 6.72
• TPSA: 118.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(2S,3E)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate?

The IUPAC name of methyl 4-[(2S,3E)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 99665129) is methyl 4-[(2S,3E)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]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-[(2S,3E)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate?

The canonical SMILES for methyl 4-[(2S,3E)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]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)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1.

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

The InChIKey is MWQIIKDOJYSFOA-QMDVFYPZSA-N. The full InChI is InChI=1S/C35H27N3O6S2/c1-19-16-25-17-23(14-15-27(25)44-19)30(39)28-29(21-10-12-22(13-11-21)33(42)43-2)38(32(41)31(28)40)34-36-37-35(46-34)45-18-24-8-5-7-20-6-3-4-9-26(20)24/h3-15,17,19,29,39H,16,18H2,1-2H3/b30-28+/t19-,29-/m0/s1.

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

methyl 4-[(2S,3E)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 649.75 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2S,3E)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 99665129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).