3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazolidin-4-one

C22H19BrN6O4S2 — CID 11813853

About 3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazolidin-4-one

3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazolidin-4-one (PubChem CID 11813853) has the molecular formula C22H19BrN6O4S2 and a molecular weight of 575.47 g/mol. Its IUPAC name is 3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazolidin-4-one
• PubChem CID: 11813853
• Molecular Formula: C22H19BrN6O4S2
• Molecular Weight: 575.47 g/mol
• Exact Mass: 574.01
• IUPAC Name: 3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazolidin-4-one
• SMILES: COc1cc(C2SCC(=O)N2c2nnc(CNn3c(C)nc4ccc(Br)cc4c3=O)s2)ccc1O
• InChI: InChI=1S/C22H19BrN6O4S2/c1-11-25-15-5-4-13(23)8-14(15)20(32)29(11)24-9-18-26-27-22(35-18)28-19(31)10-34-21(28)12-3-6-16(30)17(7-12)33-2/h3-8,21,24,30H,9-10H2,1-2H3
• InChIKey: KRBPWYNNAKRHKR-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.47
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazolidin-4-one?

The IUPAC name of 3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazolidin-4-one (CID 11813853) is 3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazolidin-4-one?

The canonical SMILES for 3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazolidin-4-one is COc1cc(C2SCC(=O)N2c2nnc(CNn3c(C)nc4ccc(Br)cc4c3=O)s2)ccc1O.

What is the InChIKey of 3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazolidin-4-one?

The InChIKey is KRBPWYNNAKRHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN6O4S2/c1-11-25-15-5-4-13(23)8-14(15)20(32)29(11)24-9-18-26-27-22(35-18)28-19(31)10-34-21(28)12-3-6-16(30)17(7-12)33-2/h3-8,21,24,30H,9-10H2,1-2H3.

What are the key properties of 3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazolidin-4-one?

3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazolidin-4-one has a molecular weight of 575.47 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 11813853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).