(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one

C32H25N3O5S2 — CID 9498208

About (2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one

(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one (PubChem CID 9498208) has the molecular formula C32H25N3O5S2 and a molecular weight of 595.70 g/mol. Its IUPAC name is (2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: (2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 9498208
• Molecular Formula: C32H25N3O5S2
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.12
• IUPAC Name: (2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
• SMILES: C=CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1
• InChI: InChI=1S/C32H25N3O5S2/c1-3-16-39-23-14-12-21(13-15-23)27-26(28(36)25-17-22-6-4-5-7-24(22)40-25)29(37)30(38)35(27)31-33-34-32(42-31)41-18-20-10-8-19(2)9-11-20/h3-15,17,27,37H,1,16,18H2,2H3/t27-/m0/s1
• InChIKey: QGPYLERAELMBOD-MHZLTWQESA-N
• XLogP: 7.23
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 (2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of (2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one (CID 9498208) is (2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for (2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one?

The canonical SMILES for (2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one is C=CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1.

What is the InChIKey of (2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one?

The InChIKey is QGPYLERAELMBOD-MHZLTWQESA-N. The full InChI is InChI=1S/C32H25N3O5S2/c1-3-16-39-23-14-12-21(13-15-23)27-26(28(36)25-17-22-6-4-5-7-24(22)40-25)29(37)30(38)35(27)31-33-34-32(42-31)41-18-20-10-8-19(2)9-11-20/h3-15,17,27,37H,1,16,18H2,2H3/t27-/m0/s1.

What are the key properties of (2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one?

(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 595.70 g/mol, XLogP of 7.23, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 9498208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).