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

C26H19BrClN3O6S2 — CID 18814493

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

2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 18814493) has the molecular formula C26H19BrClN3O6S2 and a molecular weight of 648.94 g/mol. Its IUPAC name is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-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]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 18814493
• Molecular Formula: C26H19BrClN3O6S2
• Molecular Weight: 648.94 g/mol
• Exact Mass: 646.96
• IUPAC Name: 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
• SMILES: COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc(Br)c1O
• InChI: InChI=1S/C26H19BrClN3O6S2/c1-12-7-8-17(37-12)22(33)19-20(14-9-15(27)21(32)18(10-14)36-2)31(24(35)23(19)34)25-29-30-26(39-25)38-11-13-5-3-4-6-16(13)28/h3-10,20,32,34H,11H2,1-2H3
• InChIKey: GZRUFOSVEVEBHQ-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.94
LogP ≤ 5	6.64
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]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-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]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (CID 18814493) is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-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]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-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]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)c3ccc(C)o3)=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]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is GZRUFOSVEVEBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrClN3O6S2/c1-12-7-8-17(37-12)22(33)19-20(14-9-15(27)21(32)18(10-14)36-2)31(24(35)23(19)34)25-29-30-26(39-25)38-11-13-5-3-4-6-16(13)28/h3-10,20,32,34H,11H2,1-2H3.

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

2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 648.94 g/mol, XLogP of 6.64, 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]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 18814493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).