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

C25H17BrClN3O5S3 — CID 18814878

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

2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 18814878) has the molecular formula C25H17BrClN3O5S3 and a molecular weight of 650.99 g/mol. Its IUPAC name is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 18814878
• Molecular Formula: C25H17BrClN3O5S3
• Molecular Weight: 650.99 g/mol
• Exact Mass: 648.92
• IUPAC Name: 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• SMILES: COc1cc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc(Br)c1O
• InChI: InChI=1S/C25H17BrClN3O5S3/c1-35-16-10-13(9-15(26)20(16)31)19-18(21(32)17-3-2-8-36-17)22(33)23(34)30(19)24-28-29-25(38-24)37-11-12-4-6-14(27)7-5-12/h2-10,19,31,33H,11H2,1H3
• InChIKey: VEKQEAKRRWDAFF-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 112.85 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	650.99
LogP ≤ 5	6.80
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-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 18814878) is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc(Br)c1O.

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

The InChIKey is VEKQEAKRRWDAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrClN3O5S3/c1-35-16-10-13(9-15(26)20(16)31)19-18(21(32)17-3-2-8-36-17)22(33)23(34)30(19)24-28-29-25(38-24)37-11-12-4-6-14(27)7-5-12/h2-10,19,31,33H,11H2,1H3.

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

2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 650.99 g/mol, XLogP of 6.80, 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-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 18814878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).