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

C30H24BrN3O5S2 — CID 4696413

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

2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4696413) has the molecular formula C30H24BrN3O5S2 and a molecular weight of 650.58 g/mol. Its IUPAC name is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• PubChem CID: 4696413
• Molecular Formula: C30H24BrN3O5S2
• Molecular Weight: 650.58 g/mol
• Exact Mass: 649.03
• IUPAC Name: 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• SMILES: COc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc(Br)c1O
• InChI: InChI=1S/C30H24BrN3O5S2/c1-17-8-10-19(11-9-17)16-40-30-33-32-29(41-30)34-25(20-14-21(31)26(36)23(15-20)39-2)24(27(37)28(34)38)22(35)13-12-18-6-4-3-5-7-18/h3-15,25,36-37H,16H2,1-2H3
• InChIKey: PLJJGYCEKPLITR-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 112.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.58
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4696413) is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc(Br)c1O.

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

The InChIKey is PLJJGYCEKPLITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24BrN3O5S2/c1-17-8-10-19(11-9-17)16-40-30-33-32-29(41-30)34-25(20-14-21(31)26(36)23(15-20)39-2)24(27(37)28(34)38)22(35)13-12-18-6-4-3-5-7-18/h3-15,25,36-37H,16H2,1-2H3.

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

2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 650.58 g/mol, XLogP of 6.80, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4696413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).