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

C22H19BrN6O3S2 — CID 10875401

About 3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-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-methoxyphenyl)-1,3-thiazolidin-4-one (PubChem CID 10875401) has the molecular formula C22H19BrN6O3S2 and a molecular weight of 559.47 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-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-methoxyphenyl)-1,3-thiazolidin-4-one
• PubChem CID: 10875401
• Molecular Formula: C22H19BrN6O3S2
• Molecular Weight: 559.47 g/mol
• Exact Mass: 558.01
• IUPAC Name: 3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
• SMILES: COc1ccc(C2SCC(=O)N2c2nnc(CNn3c(C)nc4ccc(Br)cc4c3=O)s2)cc1
• InChI: InChI=1S/C22H19BrN6O3S2/c1-12-25-17-8-5-14(23)9-16(17)20(31)29(12)24-10-18-26-27-22(34-18)28-19(30)11-33-21(28)13-3-6-15(32-2)7-4-13/h3-9,21,24H,10-11H2,1-2H3
• InChIKey: HLEQUHFWZWPPCD-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.47
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-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-methoxyphenyl)-1,3-thiazolidin-4-one (CID 10875401) is 3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-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-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-methoxyphenyl)-1,3-thiazolidin-4-one is COc1ccc(C2SCC(=O)N2c2nnc(CNn3c(C)nc4ccc(Br)cc4c3=O)s2)cc1.

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-methoxyphenyl)-1,3-thiazolidin-4-one?

The InChIKey is HLEQUHFWZWPPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN6O3S2/c1-12-25-17-8-5-14(23)9-16(17)20(31)29(12)24-10-18-26-27-22(34-18)28-19(30)11-33-21(28)13-3-6-15(32-2)7-4-13/h3-9,21,24H,10-11H2,1-2H3.

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-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-methoxyphenyl)-1,3-thiazolidin-4-one has a molecular weight of 559.47 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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-methoxyphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 10875401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).