(4Z)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione

C35H36FN3O6S2 — CID 18815442

About (4Z)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 18815442) has the molecular formula C35H36FN3O6S2 and a molecular weight of 677.82 g/mol. Its IUPAC name is (4Z)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 18815442
• Molecular Formula: C35H36FN3O6S2
• Molecular Weight: 677.82 g/mol
• Exact Mass: 677.20
• IUPAC Name: (4Z)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(C2/C(=C(/O)c3ccc(OCCC)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OC
• InChI: InChI=1S/C35H36FN3O6S2/c1-4-6-9-19-45-27-17-14-23(20-28(27)43-3)30-29(31(40)22-12-15-25(16-13-22)44-18-5-2)32(41)33(42)39(30)34-37-38-35(47-34)46-21-24-10-7-8-11-26(24)36/h7-8,10-17,20,30,40H,4-6,9,18-19,21H2,1-3H3/b31-29-
• InChIKey: GJLPENSPAJBJNH-YCNYHXFESA-N
• XLogP: 7.96
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.82
LogP ≤ 5	7.96
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': 'Aliphatic_long_chain', '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 (4Z)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione (CID 18815442) is (4Z)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2/C(=C(/O)c3ccc(OCCC)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OC.

What is the InChIKey of (4Z)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is GJLPENSPAJBJNH-YCNYHXFESA-N. The full InChI is InChI=1S/C35H36FN3O6S2/c1-4-6-9-19-45-27-17-14-23(20-28(27)43-3)30-29(31(40)22-12-15-25(16-13-22)44-18-5-2)32(41)33(42)39(30)34-37-38-35(47-34)46-21-24-10-7-8-11-26(24)36/h7-8,10-17,20,30,40H,4-6,9,18-19,21H2,1-3H3/b31-29-.

What are the key properties of (4Z)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione?

(4Z)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 677.82 g/mol, XLogP of 7.96, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18815442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).