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

C29H23N3O4S — CID 6189524

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

4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-phenylmethoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 6189524) has the molecular formula C29H23N3O4S and a molecular weight of 509.59 g/mol. Its IUPAC name is 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• PubChem CID: 6189524
• Molecular Formula: C29H23N3O4S
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.14
• IUPAC Name: 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-phenylmethoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• SMILES: Cc1nnc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)C2c2cccc(OCc3ccccc3)c2)s1
• InChI: InChI=1S/C29H23N3O4S/c1-19-30-31-29(37-19)32-26(22-13-8-14-23(17-22)36-18-21-11-6-3-7-12-21)25(27(34)28(32)35)24(33)16-15-20-9-4-2-5-10-20/h2-17,26,34H,18H2,1H3/b16-15+
• InChIKey: KNJGBKDLXKAHBW-FOCLMDBBSA-N
• XLogP: 5.61
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-2-(3-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 6189524) is 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is Cc1nnc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)C2c2cccc(OCc3ccccc3)c2)s1.

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

The InChIKey is KNJGBKDLXKAHBW-FOCLMDBBSA-N. The full InChI is InChI=1S/C29H23N3O4S/c1-19-30-31-29(37-19)32-26(22-13-8-14-23(17-22)36-18-21-11-6-3-7-12-21)25(27(34)28(32)35)24(33)16-15-20-9-4-2-5-10-20/h2-17,26,34H,18H2,1H3/b16-15+.

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

4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-phenylmethoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 509.59 g/mol, XLogP of 5.61, 8 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-phenylmethoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 6189524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).