(4E)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

C33H30FN5O4S2 — CID 6319241

About (4E)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

(4E)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 6319241) has the molecular formula C33H30FN5O4S2 and a molecular weight of 643.77 g/mol. Its IUPAC name is (4E)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 6319241
• Molecular Formula: C33H30FN5O4S2
• Molecular Weight: 643.77 g/mol
• Exact Mass: 643.17
• IUPAC Name: (4E)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(c2nnc(SCc3ccccc3F)s2)C1c1cccc(OCCC(C)C)c1
• InChI: InChI=1S/C33H30FN5O4S2/c1-19(2)14-16-43-23-11-8-10-21(17-23)28-26(29(40)27-20(3)35-25-13-6-7-15-38(25)27)30(41)31(42)39(28)32-36-37-33(45-32)44-18-22-9-4-5-12-24(22)34/h4-13,15,17,19,28,40H,14,16,18H2,1-3H3/b29-26+
• InChIKey: HPQCMIZMVWFDST-PBBVDAKRSA-N
• XLogP: 6.98
• TPSA: 109.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.77
LogP ≤ 5	6.98
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 (4E)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (CID 6319241) is (4E)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(c2nnc(SCc3ccccc3F)s2)C1c1cccc(OCCC(C)C)c1.

What is the InChIKey of (4E)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The InChIKey is HPQCMIZMVWFDST-PBBVDAKRSA-N. The full InChI is InChI=1S/C33H30FN5O4S2/c1-19(2)14-16-43-23-11-8-10-21(17-23)28-26(29(40)27-20(3)35-25-13-6-7-15-38(25)27)30(41)31(42)39(28)32-36-37-33(45-32)44-18-22-9-4-5-12-24(22)34/h4-13,15,17,19,28,40H,14,16,18H2,1-3H3/b29-26+.

What are the key properties of (4E)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

(4E)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 643.77 g/mol, XLogP of 6.98, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6319241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).