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

C26H19Cl2N3O4S2 — CID 18814029

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

2-(2,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one (PubChem CID 18814029) has the molecular formula C26H19Cl2N3O4S2 and a molecular weight of 572.50 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
• PubChem CID: 18814029
• Molecular Formula: C26H19Cl2N3O4S2
• Molecular Weight: 572.50 g/mol
• Exact Mass: 571.02
• IUPAC Name: 2-(2,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
• SMILES: Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)C3c3ccc(Cl)cc3Cl)s2)cc1
• InChI: InChI=1S/C26H19Cl2N3O4S2/c1-13-3-6-15(7-4-13)12-36-26-30-29-25(37-26)31-21(17-9-8-16(27)11-18(17)28)20(23(33)24(31)34)22(32)19-10-5-14(2)35-19/h3-11,21,33H,12H2,1-2H3
• InChIKey: XNDYCCONPQKEAZ-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.50
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-(2,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one (CID 18814029) is 2-(2,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one.

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

The canonical SMILES for 2-(2,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one is Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)C3c3ccc(Cl)cc3Cl)s2)cc1.

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

The InChIKey is XNDYCCONPQKEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N3O4S2/c1-13-3-6-15(7-4-13)12-36-26-30-29-25(37-26)31-21(17-9-8-16(27)11-18(17)28)20(23(33)24(31)34)22(32)19-10-5-14(2)35-19/h3-11,21,33H,12H2,1-2H3.

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

2-(2,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one has a molecular weight of 572.50 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one is sourced from PubChem (CID 18814029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).