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

C31H24ClN3O7S2 — CID 4866001

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

1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 4866001) has the molecular formula C31H24ClN3O7S2 and a molecular weight of 650.13 g/mol. Its IUPAC name is 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 4866001
• Molecular Formula: C31H24ClN3O7S2
• Molecular Weight: 650.13 g/mol
• Exact Mass: 649.07
• IUPAC Name: 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CCOc1cc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)ccc1O
• InChI: InChI=1S/C31H24ClN3O7S2/c1-3-41-22-13-16(11-12-20(22)36)25-24(26(37)23-14-17-8-6-10-21(40-2)28(17)42-23)27(38)29(39)35(25)30-33-34-31(44-30)43-15-18-7-4-5-9-19(18)32/h4-14,25,36,38H,3,15H2,1-2H3
• InChIKey: SKXFRCLUQGKLQD-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 135.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.13
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (CID 4866001) is 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)ccc1O.

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

The InChIKey is SKXFRCLUQGKLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClN3O7S2/c1-3-41-22-13-16(11-12-20(22)36)25-24(26(37)23-14-17-8-6-10-21(40-2)28(17)42-23)27(38)29(39)35(25)30-33-34-31(44-30)43-15-18-7-4-5-9-19(18)32/h4-14,25,36,38H,3,15H2,1-2H3.

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

1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 650.13 g/mol, XLogP of 7.13, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4866001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).