3-(furan-2-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one

C33H29N3O5S2 — CID 3392769

About 3-(furan-2-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one

3-(furan-2-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one (PubChem CID 3392769) has the molecular formula C33H29N3O5S2 and a molecular weight of 611.75 g/mol. Its IUPAC name is 3-(furan-2-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(furan-2-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
• PubChem CID: 3392769
• Molecular Formula: C33H29N3O5S2
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.15
• IUPAC Name: 3-(furan-2-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
• SMILES: CC(C)CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1
• InChI: InChI=1S/C33H29N3O5S2/c1-20(2)15-17-40-24-12-6-10-22(18-24)28-27(29(37)26-14-7-16-41-26)30(38)31(39)36(28)32-34-35-33(43-32)42-19-23-11-5-9-21-8-3-4-13-25(21)23/h3-14,16,18,20,28,38H,15,17,19H2,1-2H3
• InChIKey: XNAYEXKNUPTMEM-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 3-(furan-2-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one?

The IUPAC name of 3-(furan-2-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one (CID 3392769) is 3-(furan-2-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one.

What is the SMILES notation for 3-(furan-2-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one?

The canonical SMILES for 3-(furan-2-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one is CC(C)CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1.

What is the InChIKey of 3-(furan-2-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one?

The InChIKey is XNAYEXKNUPTMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O5S2/c1-20(2)15-17-40-24-12-6-10-22(18-24)28-27(29(37)26-14-7-16-41-26)30(38)31(39)36(28)32-34-35-33(43-32)42-19-23-11-5-9-21-8-3-4-13-25(21)23/h3-14,16,18,20,28,38H,15,17,19H2,1-2H3.

What are the key properties of 3-(furan-2-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one?

3-(furan-2-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one has a molecular weight of 611.75 g/mol, XLogP of 7.78, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(furan-2-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one is sourced from PubChem (CID 3392769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).