ethyl (5R)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H22Cl2N2O5S — CID 129443807

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

ethyl (5R)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129443807) has the molecular formula C25H22Cl2N2O5S and a molecular weight of 533.43 g/mol. Its IUPAC name is ethyl (5R)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129443807
• Molecular Formula: C25H22Cl2N2O5S
• Molecular Weight: 533.43 g/mol
• Exact Mass: 532.06
• IUPAC Name: ethyl (5R)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Cl)cc(Cl)c3O)c(=O)n2[C@@H]1c1ccc(OCC)cc1
• InChI: InChI=1S/C25H22Cl2N2O5S/c1-4-33-17-8-6-14(7-9-17)21-20(24(32)34-5-2)13(3)28-25-29(21)23(31)19(35-25)11-15-10-16(26)12-18(27)22(15)30/h6-12,21,30H,4-5H2,1-3H3/t21-/m1/s1
• InChIKey: PUHBXGIFAAMCAT-OAQYLSRUSA-N
• XLogP: 4.21
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.43
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (5R)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129443807) is ethyl (5R)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5R)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Cl)cc(Cl)c3O)c(=O)n2[C@@H]1c1ccc(OCC)cc1.

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

The InChIKey is PUHBXGIFAAMCAT-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H22Cl2N2O5S/c1-4-33-17-8-6-14(7-9-17)21-20(24(32)34-5-2)13(3)28-25-29(21)23(31)19(35-25)11-15-10-16(26)12-18(27)22(15)30/h6-12,21,30H,4-5H2,1-3H3/t21-/m1/s1.

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

ethyl (5R)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 533.43 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129443807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).