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

C28H23Cl2N3O4S2 — CID 18816238

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

2-(4-tert-butylphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 18816238) has the molecular formula C28H23Cl2N3O4S2 and a molecular weight of 600.55 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 18816238
• Molecular Formula: C28H23Cl2N3O4S2
• Molecular Weight: 600.55 g/mol
• Exact Mass: 599.05
• IUPAC Name: 2-(4-tert-butylphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
• SMILES: CC(C)(C)c1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1
• InChI: InChI=1S/C28H23Cl2N3O4S2/c1-28(2,3)17-9-6-15(7-10-17)22-21(23(34)20-5-4-12-37-20)24(35)25(36)33(22)26-31-32-27(39-26)38-14-16-8-11-18(29)13-19(16)30/h4-13,22,35H,14H2,1-3H3
• InChIKey: ZRPFVJWSEVCVJI-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.55
LogP ≤ 5	7.81
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-(4-tert-butylphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one?

The IUPAC name of 2-(4-tert-butylphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one (CID 18816238) is 2-(4-tert-butylphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one.

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

The canonical SMILES for 2-(4-tert-butylphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one is CC(C)(C)c1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1.

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

The InChIKey is ZRPFVJWSEVCVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N3O4S2/c1-28(2,3)17-9-6-15(7-10-17)22-21(23(34)20-5-4-12-37-20)24(35)25(36)33(22)26-31-32-27(39-26)38-14-16-8-11-18(29)13-19(16)30/h4-13,22,35H,14H2,1-3H3.

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

2-(4-tert-butylphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 600.55 g/mol, XLogP of 7.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 18816238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).