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

C34H24FN5O4S2 — CID 6319265

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

(4E)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6319265) has the molecular formula C34H24FN5O4S2 and a molecular weight of 649.73 g/mol. Its IUPAC name is (4E)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6319265
• Molecular Formula: C34H24FN5O4S2
• Molecular Weight: 649.73 g/mol
• Exact Mass: 649.13
• IUPAC Name: (4E)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)C1c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C34H24FN5O4S2/c1-20-28(39-17-6-5-12-26(39)36-20)30(41)27-29(22-8-7-11-25(18-22)44-24-9-3-2-4-10-24)40(32(43)31(27)42)33-37-38-34(46-33)45-19-21-13-15-23(35)16-14-21/h2-18,29,41H,19H2,1H3/b30-27+
• InChIKey: LJSDTOXNQLUUAU-KDJFERLWSA-N
• XLogP: 7.34
• TPSA: 109.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.73
LogP ≤ 5	7.34
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-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 6319265) is (4E)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)C1c1cccc(Oc2ccccc2)c1.

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

The InChIKey is LJSDTOXNQLUUAU-KDJFERLWSA-N. The full InChI is InChI=1S/C34H24FN5O4S2/c1-20-28(39-17-6-5-12-26(39)36-20)30(41)27-29(22-8-7-11-25(18-22)44-24-9-3-2-4-10-24)40(32(43)31(27)42)33-37-38-34(46-33)45-19-21-13-15-23(35)16-14-21/h2-18,29,41H,19H2,1H3/b30-27+.

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

(4E)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 649.73 g/mol, XLogP of 7.34, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6319265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).