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

C22H20N6O4S2 — CID 11103068

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

2-(4-hydroxy-3-methoxyphenyl)-3-[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one (PubChem CID 11103068) has the molecular formula C22H20N6O4S2 and a molecular weight of 496.57 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methoxyphenyl)-3-[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(4-hydroxy-3-methoxyphenyl)-3-[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one
• PubChem CID: 11103068
• Molecular Formula: C22H20N6O4S2
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.10
• IUPAC Name: 2-(4-hydroxy-3-methoxyphenyl)-3-[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one
• SMILES: COc1cc(C2SCC(=O)N2c2nnc(CNn3c(C)nc4ccccc4c3=O)s2)ccc1O
• InChI: InChI=1S/C22H20N6O4S2/c1-12-24-15-6-4-3-5-14(15)20(31)28(12)23-10-18-25-26-22(34-18)27-19(30)11-33-21(27)13-7-8-16(29)17(9-13)32-2/h3-9,21,23,29H,10-11H2,1-2H3
• InChIKey: CESFGPFMYAFNEZ-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)-3-[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one (CID 11103068) is 2-(4-hydroxy-3-methoxyphenyl)-3-[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-(4-hydroxy-3-methoxyphenyl)-3-[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one is COc1cc(C2SCC(=O)N2c2nnc(CNn3c(C)nc4ccccc4c3=O)s2)ccc1O.

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

The InChIKey is CESFGPFMYAFNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4S2/c1-12-24-15-6-4-3-5-14(15)20(31)28(12)23-10-18-25-26-22(34-18)27-19(30)11-33-21(27)13-7-8-16(29)17(9-13)32-2/h3-9,21,23,29H,10-11H2,1-2H3.

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

2-(4-hydroxy-3-methoxyphenyl)-3-[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one has a molecular weight of 496.57 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-hydroxy-3-methoxyphenyl)-3-[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 11103068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).