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

C27H27N3O4S — CID 6189525

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

4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 6189525) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• PubChem CID: 6189525
• Molecular Formula: C27H27N3O4S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.17
• IUPAC Name: 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• SMILES: CCCCCOc1cccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nnc(C)s2)c1
• InChI: InChI=1S/C27H27N3O4S/c1-3-4-8-16-34-21-13-9-12-20(17-21)24-23(22(31)15-14-19-10-6-5-7-11-19)25(32)26(33)30(24)27-29-28-18(2)35-27/h5-7,9-15,17,24,32H,3-4,8,16H2,1-2H3/b15-14+
• InChIKey: IOOSHFRTXGNNIJ-CCEZHUSRSA-N
• XLogP: 5.60
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 6189525) is 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

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

The canonical SMILES for 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is CCCCCOc1cccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nnc(C)s2)c1.

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

The InChIKey is IOOSHFRTXGNNIJ-CCEZHUSRSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-3-4-8-16-34-21-13-9-12-20(17-21)24-23(22(31)15-14-19-10-6-5-7-11-19)25(32)26(33)30(24)27-29-28-18(2)35-27/h5-7,9-15,17,24,32H,3-4,8,16H2,1-2H3/b15-14+.

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

4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 489.60 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 6189525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).