1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one

C33H27N3O6S2 — CID 3398188

About 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 3398188) has the molecular formula C33H27N3O6S2 and a molecular weight of 625.73 g/mol. Its IUPAC name is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 3398188
• Molecular Formula: C33H27N3O6S2
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.13
• IUPAC Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
• SMILES: CCOc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SCc3ccccc3)s2)ccc1OCc1ccccc1
• InChI: InChI=1S/C33H27N3O6S2/c1-2-40-26-18-23(15-16-24(26)42-19-21-10-5-3-6-11-21)28-27(29(37)25-14-9-17-41-25)30(38)31(39)36(28)32-34-35-33(44-32)43-20-22-12-7-4-8-13-22/h3-18,28,38H,2,19-20H2,1H3
• InChIKey: QGVCCQSGQSUROB-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 114.99 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	625.73
LogP ≤ 5	7.18
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 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one?

The IUPAC name of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one (CID 3398188) is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one.

What is the SMILES notation for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one?

The canonical SMILES for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SCc3ccccc3)s2)ccc1OCc1ccccc1.

What is the InChIKey of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one?

The InChIKey is QGVCCQSGQSUROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O6S2/c1-2-40-26-18-23(15-16-24(26)42-19-21-10-5-3-6-11-21)28-27(29(37)25-14-9-17-41-25)30(38)31(39)36(28)32-34-35-33(44-32)43-20-22-12-7-4-8-13-22/h3-18,28,38H,2,19-20H2,1H3.

What are the key properties of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one?

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 625.73 g/mol, XLogP of 7.18, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 3398188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).