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

C36H26ClN3O6S2 — CID 4866058

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

1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one (PubChem CID 4866058) has the molecular formula C36H26ClN3O6S2 and a molecular weight of 696.21 g/mol. Its IUPAC name is 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 4866058
• Molecular Formula: C36H26ClN3O6S2
• Molecular Weight: 696.21 g/mol
• Exact Mass: 695.10
• IUPAC Name: 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one
• SMILES: COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4nnc(SCc5ccc(Cl)cc5)s4)C3c3ccc(OCc4ccccc4)cc3)oc12
• InChI: InChI=1S/C36H26ClN3O6S2/c1-44-27-9-5-8-24-18-28(46-33(24)27)31(41)29-30(23-12-16-26(17-13-23)45-19-21-6-3-2-4-7-21)40(34(43)32(29)42)35-38-39-36(48-35)47-20-22-10-14-25(37)15-11-22/h2-18,30,42H,19-20H2,1H3
• InChIKey: YMWKJOFFIUNJKC-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 114.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.21
LogP ≤ 5	8.60
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-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one (CID 4866058) is 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one is COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4nnc(SCc5ccc(Cl)cc5)s4)C3c3ccc(OCc4ccccc4)cc3)oc12.

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

The InChIKey is YMWKJOFFIUNJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26ClN3O6S2/c1-44-27-9-5-8-24-18-28(46-33(24)27)31(41)29-30(23-12-16-26(17-13-23)45-19-21-6-3-2-4-7-21)40(34(43)32(29)42)35-38-39-36(48-35)47-20-22-10-14-25(37)15-11-22/h2-18,30,42H,19-20H2,1H3.

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

1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 696.21 g/mol, XLogP of 8.60, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4866058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).