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

C36H27N3O5S2 — CID 3423459

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

4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one (PubChem CID 3423459) has the molecular formula C36H27N3O5S2 and a molecular weight of 645.76 g/mol. Its IUPAC name is 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 3423459
• Molecular Formula: C36H27N3O5S2
• Molecular Weight: 645.76 g/mol
• Exact Mass: 645.14
• IUPAC Name: 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one
• SMILES: Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc45)s3)C2c2cccc(OCc3ccccc3)c2)o1
• InChI: InChI=1S/C36H27N3O5S2/c1-22-17-18-29(44-22)32(40)30-31(25-13-8-15-27(19-25)43-20-23-9-3-2-4-10-23)39(34(42)33(30)41)35-37-38-36(46-35)45-21-26-14-7-12-24-11-5-6-16-28(24)26/h2-19,31,41H,20-21H2,1H3
• InChIKey: OFSAHGQDMDCQPF-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.76
LogP ≤ 5	8.25
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 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one (CID 3423459) is 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one is Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc45)s3)C2c2cccc(OCc3ccccc3)c2)o1.

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

The InChIKey is OFSAHGQDMDCQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27N3O5S2/c1-22-17-18-29(44-22)32(40)30-31(25-13-8-15-27(19-25)43-20-23-9-3-2-4-10-23)39(34(42)33(30)41)35-37-38-36(46-35)45-21-26-14-7-12-24-11-5-6-16-28(24)26/h2-19,31,41H,20-21H2,1H3.

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

4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 645.76 g/mol, XLogP of 8.25, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3423459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).