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

C25H17BrClN3O6S2 — CID 18814458

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

2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 18814458) has the molecular formula C25H17BrClN3O6S2 and a molecular weight of 634.92 g/mol. Its IUPAC name is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 18814458
• Molecular Formula: C25H17BrClN3O6S2
• Molecular Weight: 634.92 g/mol
• Exact Mass: 632.94
• IUPAC Name: 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
• SMILES: COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc(Br)c1O
• InChI: InChI=1S/C25H17BrClN3O6S2/c1-35-17-10-13(9-14(26)20(17)31)19-18(21(32)16-7-4-8-36-16)22(33)23(34)30(19)24-28-29-25(38-24)37-11-12-5-2-3-6-15(12)27/h2-10,19,31,33H,11H2,1H3
• InChIKey: GMLYCSZDCJQCBM-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.92
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

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

The IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one (CID 18814458) is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one.

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

The canonical SMILES for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one is COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc(Br)c1O.

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

The InChIKey is GMLYCSZDCJQCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrClN3O6S2/c1-35-17-10-13(9-14(26)20(17)31)19-18(21(32)16-7-4-8-36-16)22(33)23(34)30(19)24-28-29-25(38-24)37-11-12-5-2-3-6-15(12)27/h2-10,19,31,33H,11H2,1H3.

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

2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 634.92 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 18814458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).