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

C24H14Cl2N4O6S2 — CID 18816229

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

1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 18816229) has the molecular formula C24H14Cl2N4O6S2 and a molecular weight of 589.44 g/mol. Its IUPAC name is 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
• PubChem CID: 18816229
• Molecular Formula: C24H14Cl2N4O6S2
• Molecular Weight: 589.44 g/mol
• Exact Mass: 587.97
• IUPAC Name: 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
• SMILES: O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccc(Cl)cc3Cl)s2)C1c1ccc([N+](=O)[O-])cc1)c1ccco1
• InChI: InChI=1S/C24H14Cl2N4O6S2/c25-14-6-3-13(16(26)10-14)11-37-24-28-27-23(38-24)29-19(12-4-7-15(8-5-12)30(34)35)18(21(32)22(29)33)20(31)17-2-1-9-36-17/h1-10,19,32H,11H2
• InChIKey: XBEZBCWPKJXUEN-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 139.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.44
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one (CID 18816229) is 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccc(Cl)cc3Cl)s2)C1c1ccc([N+](=O)[O-])cc1)c1ccco1.

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

The InChIKey is XBEZBCWPKJXUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl2N4O6S2/c25-14-6-3-13(16(26)10-14)11-37-24-28-27-23(38-24)29-19(12-4-7-15(8-5-12)30(34)35)18(21(32)22(29)33)20(31)17-2-1-9-36-17/h1-10,19,32H,11H2.

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

1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 589.44 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 18816229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).