1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one

C34H30ClN3O6S2 — CID 4866024

About 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one

1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one (PubChem CID 4866024) has the molecular formula C34H30ClN3O6S2 and a molecular weight of 676.22 g/mol. Its IUPAC name is 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 4866024
• Molecular Formula: C34H30ClN3O6S2
• Molecular Weight: 676.22 g/mol
• Exact Mass: 675.13
• IUPAC Name: 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one
• SMILES: CCCCCOc1cccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1
• InChI: InChI=1S/C34H30ClN3O6S2/c1-3-4-7-16-43-23-13-8-11-20(17-23)28-27(29(39)26-18-21-12-9-15-25(42-2)31(21)44-26)30(40)32(41)38(28)33-36-37-34(46-33)45-19-22-10-5-6-14-24(22)35/h5-6,8-15,17-18,28,40H,3-4,7,16,19H2,1-2H3
• InChIKey: ZDNGAVPAEZXIMQ-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 114.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.22
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one (CID 4866024) is 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one is CCCCCOc1cccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1.

What is the InChIKey of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one?

The InChIKey is ZDNGAVPAEZXIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClN3O6S2/c1-3-4-7-16-43-23-13-8-11-20(17-23)28-27(29(39)26-18-21-12-9-15-25(42-2)31(21)44-26)30(40)32(41)38(28)33-36-37-34(46-33)45-19-22-10-5-6-14-24(22)35/h5-6,8-15,17-18,28,40H,3-4,7,16,19H2,1-2H3.

What are the key properties of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one?

1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 676.22 g/mol, XLogP of 8.59, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4866024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).