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

C28H24FN3O6S2 — CID 18815376

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

2-(4-ethoxy-3-methoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 18815376) has the molecular formula C28H24FN3O6S2 and a molecular weight of 581.65 g/mol. Its IUPAC name is 2-(4-ethoxy-3-methoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(4-ethoxy-3-methoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 18815376
• Molecular Formula: C28H24FN3O6S2
• Molecular Weight: 581.65 g/mol
• Exact Mass: 581.11
• IUPAC Name: 2-(4-ethoxy-3-methoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OC
• InChI: InChI=1S/C28H24FN3O6S2/c1-4-37-19-12-10-16(13-21(19)36-3)23-22(24(33)20-11-9-15(2)38-20)25(34)26(35)32(23)27-30-31-28(40-27)39-14-17-7-5-6-8-18(17)29/h5-13,23,34H,4,14H2,1-3H3
• InChIKey: PSEQWVYTHHIEEP-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 114.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	6.06
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-(4-ethoxy-3-methoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 2-(4-ethoxy-3-methoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (CID 18815376) is 2-(4-ethoxy-3-methoxyphenyl)-1-[5-[(2-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-(4-ethoxy-3-methoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 2-(4-ethoxy-3-methoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is CCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OC.

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

The InChIKey is PSEQWVYTHHIEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O6S2/c1-4-37-19-12-10-16(13-21(19)36-3)23-22(24(33)20-11-9-15(2)38-20)25(34)26(35)32(23)27-30-31-28(40-27)39-14-17-7-5-6-8-18(17)29/h5-13,23,34H,4,14H2,1-3H3.

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

2-(4-ethoxy-3-methoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 581.65 g/mol, XLogP of 6.06, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxy-3-methoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 18815376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).