4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

C34H33N3O4S2 — CID 4696424

About 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4696424) has the molecular formula C34H33N3O4S2 and a molecular weight of 611.79 g/mol. Its IUPAC name is 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• PubChem CID: 4696424
• Molecular Formula: C34H33N3O4S2
• Molecular Weight: 611.79 g/mol
• Exact Mass: 611.19
• IUPAC Name: 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• SMILES: CCCCCOc1cccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)c1
• InChI: InChI=1S/C34H33N3O4S2/c1-3-4-8-20-41-27-13-9-12-26(21-27)30-29(28(38)19-18-24-10-6-5-7-11-24)31(39)32(40)37(30)33-35-36-34(43-33)42-22-25-16-14-23(2)15-17-25/h5-7,9-19,21,30,39H,3-4,8,20,22H2,1-2H3
• InChIKey: NWNKOBLIMSCIQT-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4696424) is 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is CCCCCOc1cccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)c1.

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

The InChIKey is NWNKOBLIMSCIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O4S2/c1-3-4-8-20-41-27-13-9-12-26(21-27)30-29(28(38)19-18-24-10-6-5-7-11-24)31(39)32(40)37(30)33-35-36-34(43-33)42-22-25-16-14-23(2)15-17-25/h5-7,9-19,21,30,39H,3-4,8,20,22H2,1-2H3.

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

4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 611.79 g/mol, XLogP of 7.89, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4696424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).