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

C25H23N3O6S — CID 6189503

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

4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (PubChem CID 6189503) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 6189503
• Molecular Formula: C25H23N3O6S
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.13
• IUPAC Name: 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
• SMILES: COc1cc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC
• InChI: InChI=1S/C25H23N3O6S/c1-14-26-27-25(35-14)28-21(16-12-18(32-2)23(34-4)19(13-16)33-3)20(22(30)24(28)31)17(29)11-10-15-8-6-5-7-9-15/h5-13,21,30H,1-4H3/b11-10+
• InChIKey: QVAYZQPYMUSDCI-ZHACJKMWSA-N
• XLogP: 4.05
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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)-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (CID 6189503) is 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC.

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

The InChIKey is QVAYZQPYMUSDCI-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-14-26-27-25(35-14)28-21(16-12-18(32-2)23(34-4)19(13-16)33-3)20(22(30)24(28)31)17(29)11-10-15-8-6-5-7-9-15/h5-13,21,30H,1-4H3/b11-10+.

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

4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 493.54 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 6189503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).