2-methoxyethyl 5-(4-chlorophenyl)-2-[(2-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H27ClN2O6S — CID 3510720

About 2-methoxyethyl 5-(4-chlorophenyl)-2-[(2-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl 5-(4-chlorophenyl)-2-[(2-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3510720) has the molecular formula C27H27ClN2O6S and a molecular weight of 543.04 g/mol. Its IUPAC name is 2-methoxyethyl 5-(4-chlorophenyl)-2-[(2-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 5-(4-chlorophenyl)-2-[(2-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3510720
• Molecular Formula: C27H27ClN2O6S
• Molecular Weight: 543.04 g/mol
• Exact Mass: 542.13
• IUPAC Name: 2-methoxyethyl 5-(4-chlorophenyl)-2-[(2-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1c(C=c2sc3n(c2=O)C(c2ccc(Cl)cc2)C(C(=O)OCCOC)=C(C)N=3)cccc1OC
• InChI: InChI=1S/C27H27ClN2O6S/c1-5-35-24-18(7-6-8-20(24)34-4)15-21-25(31)30-23(17-9-11-19(28)12-10-17)22(16(2)29-27(30)37-21)26(32)36-14-13-33-3/h6-12,15,23H,5,13-14H2,1-4H3
• InChIKey: YXACIUIYSIRABL-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.04
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl 5-(4-chlorophenyl)-2-[(2-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3510720) is 2-methoxyethyl 5-(4-chlorophenyl)-2-[(2-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 5-(4-chlorophenyl)-2-[(2-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1c(C=c2sc3n(c2=O)C(c2ccc(Cl)cc2)C(C(=O)OCCOC)=C(C)N=3)cccc1OC.

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

The InChIKey is YXACIUIYSIRABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O6S/c1-5-35-24-18(7-6-8-20(24)34-4)15-21-25(31)30-23(17-9-11-19(28)12-10-17)22(16(2)29-27(30)37-21)26(32)36-14-13-33-3/h6-12,15,23H,5,13-14H2,1-4H3.

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

2-methoxyethyl 5-(4-chlorophenyl)-2-[(2-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 543.04 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 5-(4-chlorophenyl)-2-[(2-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3510720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).