1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

C35H35N3O5S2 — CID 4696381

About 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4696381) has the molecular formula C35H35N3O5S2 and a molecular weight of 641.82 g/mol. Its IUPAC name is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• PubChem CID: 4696381
• Molecular Formula: C35H35N3O5S2
• Molecular Weight: 641.82 g/mol
• Exact Mass: 641.20
• IUPAC Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• SMILES: CCCCCOc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC
• InChI: InChI=1S/C35H35N3O5S2/c1-3-5-12-21-43-28-20-18-26(22-29(28)42-4-2)31-30(27(39)19-17-24-13-8-6-9-14-24)32(40)33(41)38(31)34-36-37-35(45-34)44-23-25-15-10-7-11-16-25/h6-11,13-20,22,31,40H,3-5,12,21,23H2,1-2H3
• InChIKey: OQVBKMPZLBUXDW-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.82
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The IUPAC name of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4696381) is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is CCCCCOc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC.

What is the InChIKey of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The InChIKey is OQVBKMPZLBUXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O5S2/c1-3-5-12-21-43-28-20-18-26(22-29(28)42-4-2)31-30(27(39)19-17-24-13-8-6-9-14-24)32(40)33(41)38(31)34-36-37-35(45-34)44-23-25-15-10-7-11-16-25/h6-11,13-20,22,31,40H,3-5,12,21,23H2,1-2H3.

What are the key properties of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 641.82 g/mol, XLogP of 7.98, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4696381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).