2-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one

C34H28FN3O6S2 — CID 3427515

About 2-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one

2-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3427515) has the molecular formula C34H28FN3O6S2 and a molecular weight of 657.75 g/mol. Its IUPAC name is 2-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 3427515
• Molecular Formula: C34H28FN3O6S2
• Molecular Weight: 657.75 g/mol
• Exact Mass: 657.14
• IUPAC Name: 2-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CCOc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)ccc1OCc1ccccc1
• InChI: InChI=1S/C34H28FN3O6S2/c1-3-42-27-17-23(12-16-25(27)43-18-21-7-5-4-6-8-21)29-28(30(39)26-15-9-20(2)44-26)31(40)32(41)38(29)33-36-37-34(46-33)45-19-22-10-13-24(35)14-11-22/h4-17,29,40H,3,18-19H2,1-2H3
• InChIKey: XSXWPEXHYGZTQX-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 114.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.75
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 2-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (CID 3427515) is 2-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 2-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 2-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)ccc1OCc1ccccc1.

What is the InChIKey of 2-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is XSXWPEXHYGZTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28FN3O6S2/c1-3-42-27-17-23(12-16-25(27)43-18-21-7-5-4-6-8-21)29-28(30(39)26-15-9-20(2)44-26)31(40)32(41)38(29)33-36-37-34(46-33)45-19-22-10-13-24(35)14-11-22/h4-17,29,40H,3,18-19H2,1-2H3.

What are the key properties of 2-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?

2-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 657.75 g/mol, XLogP of 7.63, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3427515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).