ethyl (2E)-2-[[4-(2-chlorobenzoyl)oxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H25ClN2O6S — CID 21171166

About ethyl (2E)-2-[[4-(2-chlorobenzoyl)oxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-2-[[4-(2-chlorobenzoyl)oxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21171166) has the molecular formula C31H25ClN2O6S and a molecular weight of 589.07 g/mol. Its IUPAC name is ethyl (2E)-2-[[4-(2-chlorobenzoyl)oxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[[4-(2-chlorobenzoyl)oxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21171166
• Molecular Formula: C31H25ClN2O6S
• Molecular Weight: 589.07 g/mol
• Exact Mass: 588.11
• IUPAC Name: ethyl (2E)-2-[[4-(2-chlorobenzoyl)oxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(=O)c4ccccc4Cl)cc3)c(=O)n2C1c1ccc(OC)cc1
• InChI: InChI=1S/C31H25ClN2O6S/c1-4-39-30(37)26-18(2)33-31-34(27(26)20-11-15-21(38-3)16-12-20)28(35)25(41-31)17-19-9-13-22(14-10-19)40-29(36)23-7-5-6-8-24(23)32/h5-17,27H,4H2,1-3H3/b25-17+
• InChIKey: NRQTVLKIBMIFAP-KOEQRZSOSA-N
• XLogP: 4.68
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.07
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[[4-(2-chlorobenzoyl)oxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E)-2-[[4-(2-chlorobenzoyl)oxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21171166) is ethyl (2E)-2-[[4-(2-chlorobenzoyl)oxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E)-2-[[4-(2-chlorobenzoyl)oxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E)-2-[[4-(2-chlorobenzoyl)oxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(=O)c4ccccc4Cl)cc3)c(=O)n2C1c1ccc(OC)cc1.

What is the InChIKey of ethyl (2E)-2-[[4-(2-chlorobenzoyl)oxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NRQTVLKIBMIFAP-KOEQRZSOSA-N. The full InChI is InChI=1S/C31H25ClN2O6S/c1-4-39-30(37)26-18(2)33-31-34(27(26)20-11-15-21(38-3)16-12-20)28(35)25(41-31)17-19-9-13-22(14-10-19)40-29(36)23-7-5-6-8-24(23)32/h5-17,27H,4H2,1-3H3/b25-17+.

What are the key properties of ethyl (2E)-2-[[4-(2-chlorobenzoyl)oxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E)-2-[[4-(2-chlorobenzoyl)oxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 589.07 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[[4-(2-chlorobenzoyl)oxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21171166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).