4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one

C29H27N3O5S2 — CID 18814033

About 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one

4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one (PubChem CID 18814033) has the molecular formula C29H27N3O5S2 and a molecular weight of 561.69 g/mol. Its IUPAC name is 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 18814033
• Molecular Formula: C29H27N3O5S2
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.14
• IUPAC Name: 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one
• SMILES: CCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1
• InChI: InChI=1S/C29H27N3O5S2/c1-4-15-36-21-12-10-20(11-13-21)24-23(25(33)22-14-7-18(3)37-22)26(34)27(35)32(24)28-30-31-29(39-28)38-16-19-8-5-17(2)6-9-19/h5-14,24,34H,4,15-16H2,1-3H3
• InChIKey: GGTDENIOSFMBJI-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one (CID 18814033) is 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one is CCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1.

What is the InChIKey of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one?

The InChIKey is GGTDENIOSFMBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5S2/c1-4-15-36-21-12-10-20(11-13-21)24-23(25(33)22-14-7-18(3)37-22)26(34)27(35)32(24)28-30-31-29(39-28)38-16-19-8-5-17(2)6-9-19/h5-14,24,34H,4,15-16H2,1-3H3.

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

4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 561.69 g/mol, XLogP of 6.61, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 18814033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).