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

C27H23BrN4O5S3 — CID 4733959

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

2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one (PubChem CID 4733959) has the molecular formula C27H23BrN4O5S3 and a molecular weight of 659.61 g/mol. Its IUPAC name is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
• PubChem CID: 4733959
• Molecular Formula: C27H23BrN4O5S3
• Molecular Weight: 659.61 g/mol
• Exact Mass: 658.00
• IUPAC Name: 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
• SMILES: COc1cc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc(Br)c1O
• InChI: InChI=1S/C27H23BrN4O5S3/c1-12-5-7-15(8-6-12)11-38-27-31-30-26(40-27)32-20(16-9-17(28)21(33)18(10-16)37-4)19(23(35)25(32)36)22(34)24-13(2)29-14(3)39-24/h5-10,20,33,35H,11H2,1-4H3
• InChIKey: ZQJRNNCEHSLPSD-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 125.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	659.61
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one?

The IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one (CID 4733959) is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one.

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

The canonical SMILES for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one is COc1cc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc(Br)c1O.

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

The InChIKey is ZQJRNNCEHSLPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN4O5S3/c1-12-5-7-15(8-6-12)11-38-27-31-30-26(40-27)32-20(16-9-17(28)21(33)18(10-16)37-4)19(23(35)25(32)36)22(34)24-13(2)29-14(3)39-24/h5-10,20,33,35H,11H2,1-4H3.

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

2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one has a molecular weight of 659.61 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one is sourced from PubChem (CID 4733959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).