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

C28H21ClN2O4S — CID 129441696

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

ethyl (5R)-5-(4-chlorophenyl)-2-[(4-hydroxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129441696) has the molecular formula C28H21ClN2O4S and a molecular weight of 517.01 g/mol. Its IUPAC name is ethyl (5R)-5-(4-chlorophenyl)-2-[(4-hydroxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-(4-chlorophenyl)-2-[(4-hydroxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129441696
• Molecular Formula: C28H21ClN2O4S
• Molecular Weight: 517.01 g/mol
• Exact Mass: 516.09
• IUPAC Name: ethyl (5R)-5-(4-chlorophenyl)-2-[(4-hydroxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(O)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H21ClN2O4S/c1-2-35-27(34)23-24(18-6-4-3-5-7-18)30-28-31(25(23)19-10-12-20(29)13-11-19)26(33)22(36-28)16-17-8-14-21(32)15-9-17/h3-16,25,32H,2H2,1H3/t25-/m1/s1
• InChIKey: BBRQFUIDGXVNNS-RUZDIDTESA-N
• XLogP: 4.29
• TPSA: 80.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.01
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (5R)-5-(4-chlorophenyl)-2-[(4-hydroxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129441696) is ethyl (5R)-5-(4-chlorophenyl)-2-[(4-hydroxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5R)-5-(4-chlorophenyl)-2-[(4-hydroxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(O)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is BBRQFUIDGXVNNS-RUZDIDTESA-N. The full InChI is InChI=1S/C28H21ClN2O4S/c1-2-35-27(34)23-24(18-6-4-3-5-7-18)30-28-31(25(23)19-10-12-20(29)13-11-19)26(33)22(36-28)16-17-8-14-21(32)15-9-17/h3-16,25,32H,2H2,1H3/t25-/m1/s1.

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

ethyl (5R)-5-(4-chlorophenyl)-2-[(4-hydroxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 517.01 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-(4-chlorophenyl)-2-[(4-hydroxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129441696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).