(4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C36H31N3O4S2 — CID 99673741

About (4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 99673741) has the molecular formula C36H31N3O4S2 and a molecular weight of 633.80 g/mol. Its IUPAC name is (4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 99673741
• Molecular Formula: C36H31N3O4S2
• Molecular Weight: 633.80 g/mol
• Exact Mass: 633.18
• IUPAC Name: (4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: CC(C)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/C36H31N3O4S2/c1-20(2)22-11-13-24(14-12-22)31-30(32(40)25-15-16-29-27(18-25)17-21(3)43-29)33(41)34(42)39(31)35-37-38-36(45-35)44-19-26-9-6-8-23-7-4-5-10-28(23)26/h4-16,18,20-21,31,40H,17,19H2,1-3H3/b32-30+/t21-,31-/m0/s1
• InChIKey: DDNMCDZVBBTUFJ-NBXYUPGTSA-N
• XLogP: 8.06
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.80
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 99673741) is (4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CC(C)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 (4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The InChIKey is DDNMCDZVBBTUFJ-NBXYUPGTSA-N. The full InChI is InChI=1S/C36H31N3O4S2/c1-20(2)22-11-13-24(14-12-22)31-30(32(40)25-15-16-29-27(18-25)17-21(3)43-29)33(41)34(42)39(31)35-37-38-36(45-35)44-19-26-9-6-8-23-7-4-5-10-28(23)26/h4-16,18,20-21,31,40H,17,19H2,1-3H3/b32-30+/t21-,31-/m0/s1.

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

(4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 633.80 g/mol, XLogP of 8.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 99673741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).