3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-2H-pyrrol-5-one

C15H13N3O4S2 — CID 56688833

About 3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-2H-pyrrol-5-one

3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-2H-pyrrol-5-one (PubChem CID 56688833) has the molecular formula C15H13N3O4S2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-2H-pyrrol-5-one
• PubChem CID: 56688833
• Molecular Formula: C15H13N3O4S2
• Molecular Weight: 363.42 g/mol
• Exact Mass: 363.03
• IUPAC Name: 3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-2H-pyrrol-5-one
• SMILES: COc1ccccc1C1C(C(C)=O)=C(O)C(=O)N1c1n[nH]c(=S)s1
• InChI: InChI=1S/C15H13N3O4S2/c1-7(19)10-11(8-5-3-4-6-9(8)22-2)18(13(21)12(10)20)14-16-17-15(23)24-14/h3-6,11,20H,1-2H3,(H,17,23)
• InChIKey: YSQHPFFZJBQDFQ-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.42
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-2H-pyrrol-5-one?

The IUPAC name of 3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-2H-pyrrol-5-one (CID 56688833) is 3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-2H-pyrrol-5-one.

What is the SMILES notation for 3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-2H-pyrrol-5-one?

The canonical SMILES for 3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-2H-pyrrol-5-one is COc1ccccc1C1C(C(C)=O)=C(O)C(=O)N1c1n[nH]c(=S)s1.

What is the InChIKey of 3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-2H-pyrrol-5-one?

The InChIKey is YSQHPFFZJBQDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S2/c1-7(19)10-11(8-5-3-4-6-9(8)22-2)18(13(21)12(10)20)14-16-17-15(23)24-14/h3-6,11,20H,1-2H3,(H,17,23).

What are the key properties of 3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-2H-pyrrol-5-one?

3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-2H-pyrrol-5-one has a molecular weight of 363.42 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 56688833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).