methyl (2Z,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H20N2O5S — CID 126049530

About methyl (2Z,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126049530) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is methyl (2Z,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126049530
• Molecular Formula: C23H20N2O5S
• Molecular Weight: 436.49 g/mol
• Exact Mass: 436.11
• IUPAC Name: methyl (2Z,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(O)cc3O)c2=O)=N1
• InChI: InChI=1S/C23H20N2O5S/c1-3-16-19(22(29)30-2)20(13-7-5-4-6-8-13)25-21(28)18(31-23(25)24-16)11-14-9-10-15(26)12-17(14)27/h4-12,20,26-27H,3H2,1-2H3/b18-11-/t20-/m1/s1
• InChIKey: ZKYGJACOVPNZQS-ZMUHTPIZSA-N
• XLogP: 2.21
• TPSA: 101.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.49
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2Z,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126049530) is methyl (2Z,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2Z,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2Z,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(O)cc3O)c2=O)=N1.

What is the InChIKey of methyl (2Z,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is ZKYGJACOVPNZQS-ZMUHTPIZSA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-3-16-19(22(29)30-2)20(13-7-5-4-6-8-13)25-21(28)18(31-23(25)24-16)11-14-9-10-15(26)12-17(14)27/h4-12,20,26-27H,3H2,1-2H3/b18-11-/t20-/m1/s1.

What are the key properties of methyl (2Z,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (2Z,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 436.49 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126049530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).