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

C19H15N3O6S — CID 146023229

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

4-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 146023229) has the molecular formula C19H15N3O6S and a molecular weight of 413.41 g/mol. Its IUPAC name is 4-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
• PubChem CID: 146023229
• Molecular Formula: C19H15N3O6S
• Molecular Weight: 413.41 g/mol
• Exact Mass: 413.07
• IUPAC Name: 4-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
• SMILES: COc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nncs2)c1O
• InChI: InChI=1S/C19H15N3O6S/c1-9-6-7-12(28-9)16(24)13-14(10-4-3-5-11(27-2)15(10)23)22(18(26)17(13)25)19-21-20-8-29-19/h3-8,14,23,25H,1-2H3
• InChIKey: DJLIRSLNCWMPJR-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.41
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one (CID 146023229) is 4-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.

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

The canonical SMILES for 4-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is COc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nncs2)c1O.

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

The InChIKey is DJLIRSLNCWMPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O6S/c1-9-6-7-12(28-9)16(24)13-14(10-4-3-5-11(27-2)15(10)23)22(18(26)17(13)25)19-21-20-8-29-19/h3-8,14,23,25H,1-2H3.

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

4-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 413.41 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 146023229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).