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

C32H30FN3O6S2 — CID 18815634

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

(4Z)-5-(4-butoxy-3-methoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 18815634) has the molecular formula C32H30FN3O6S2 and a molecular weight of 635.74 g/mol. Its IUPAC name is (4Z)-5-(4-butoxy-3-methoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-butoxy-3-methoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 18815634
• Molecular Formula: C32H30FN3O6S2
• Molecular Weight: 635.74 g/mol
• Exact Mass: 635.16
• IUPAC Name: (4Z)-5-(4-butoxy-3-methoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1OC
• InChI: InChI=1S/C32H30FN3O6S2/c1-4-5-16-42-24-15-10-21(17-25(24)41-3)27-26(28(37)20-8-13-23(40-2)14-9-20)29(38)30(39)36(27)31-34-35-32(44-31)43-18-19-6-11-22(33)12-7-19/h6-15,17,27,37H,4-5,16,18H2,1-3H3/b28-26-
• InChIKey: POZXCSXCVKHDOW-SGEDCAFJSA-N
• XLogP: 6.79
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.74
LogP ≤ 5	6.79
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)-5-(4-butoxy-3-methoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-butoxy-3-methoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 18815634) is (4Z)-5-(4-butoxy-3-methoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(4-butoxy-3-methoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCCOc1ccc(C2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1OC.

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

The InChIKey is POZXCSXCVKHDOW-SGEDCAFJSA-N. The full InChI is InChI=1S/C32H30FN3O6S2/c1-4-5-16-42-24-15-10-21(17-25(24)41-3)27-26(28(37)20-8-13-23(40-2)14-9-20)29(38)30(39)36(27)31-34-35-32(44-31)43-18-19-6-11-22(33)12-7-19/h6-15,17,27,37H,4-5,16,18H2,1-3H3/b28-26-.

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

(4Z)-5-(4-butoxy-3-methoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 635.74 g/mol, XLogP of 6.79, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-butoxy-3-methoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 18815634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).