4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

C34H32FN3O6S2 — CID 4686747

About 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4686747) has the molecular formula C34H32FN3O6S2 and a molecular weight of 661.78 g/mol. Its IUPAC name is 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4686747
• Molecular Formula: C34H32FN3O6S2
• Molecular Weight: 661.78 g/mol
• Exact Mass: 661.17
• IUPAC Name: 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1ccc(C2C(=C(O)c3ccc(OCCCC)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OC
• InChI: InChI=1S/C34H32FN3O6S2/c1-4-6-18-43-24-14-11-21(12-15-24)30(39)28-29(22-13-16-26(44-17-5-2)27(19-22)42-3)38(32(41)31(28)40)33-36-37-34(46-33)45-20-23-9-7-8-10-25(23)35/h5,7-16,19,29,39H,2,4,6,17-18,20H2,1,3H3
• InChIKey: UQYXXXJSGJRBMM-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.78
LogP ≤ 5	7.35
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 4686747) is 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C2C(=C(O)c3ccc(OCCCC)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OC.

What is the InChIKey of 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is UQYXXXJSGJRBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN3O6S2/c1-4-6-18-43-24-14-11-21(12-15-24)30(39)28-29(22-13-16-26(44-17-5-2)27(19-22)42-3)38(32(41)31(28)40)33-36-37-34(46-33)45-20-23-9-7-8-10-25(23)35/h5,7-16,19,29,39H,2,4,6,17-18,20H2,1,3H3.

What are the key properties of 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 661.78 g/mol, XLogP of 7.35, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4686747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).