ethyl (2E,5R)-2-[(2-acetyloxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (2E,5R)-2-[(2-acetyloxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[(2-acetyloxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 41024582) has the molecular formula C25H21ClN2O5S and a molecular weight of 496.97 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(2-acetyloxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2E,5R)-2-[(2-acetyloxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	41024582
Molecular Formula	C25H21ClN2O5S
Molecular Weight	496.97 g/mol
Exact Mass	496.09
IUPAC Name	ethyl (2E,5R)-2-[(2-acetyloxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccccc1Cl
InChI	InChI=1S/C25H21ClN2O5S/c1-4-32-24(31)21-14(2)27-25-28(22(21)17-10-6-7-11-18(17)26)23(30)20(34-25)13-16-9-5-8-12-19(16)33-15(3)29/h5-13,22H,4H2,1-3H3/b20-13+/t22-/m0/s1
InChIKey	DKKBNVSONYOQDW-IMEWXKHHSA-N
XLogP	3.38
TPSA	86.96 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.97
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-2-[(2-acetyloxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 41024582) is ethyl (2E,5R)-2-[(2-acetyloxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[(2-acetyloxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccccc1Cl.

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

The InChIKey is DKKBNVSONYOQDW-IMEWXKHHSA-N. The full InChI is InChI=1S/C25H21ClN2O5S/c1-4-32-24(31)21-14(2)27-25-28(22(21)17-10-6-7-11-18(17)26)23(30)20(34-25)13-16-9-5-8-12-19(16)33-15(3)29/h5-13,22H,4H2,1-3H3/b20-13+/t22-/m0/s1.

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

ethyl (2E,5R)-2-[(2-acetyloxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 496.97 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[(2-acetyloxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 41024582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).