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

C23H17Cl3N2O3S — CID 21178697

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

ethyl (2E)-5-(2-chlorophenyl)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21178697) has the molecular formula C23H17Cl3N2O3S and a molecular weight of 507.83 g/mol. Its IUPAC name is ethyl (2E)-5-(2-chlorophenyl)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-5-(2-chlorophenyl)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21178697
• Molecular Formula: C23H17Cl3N2O3S
• Molecular Weight: 507.83 g/mol
• Exact Mass: 506.00
• IUPAC Name: ethyl (2E)-5-(2-chlorophenyl)-2-[(3,4-dichlorophenyl)methylidene]-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(Cl)c(Cl)c3)c(=O)n2C1c1ccccc1Cl
• InChI: InChI=1S/C23H17Cl3N2O3S/c1-3-31-22(30)19-12(2)27-23-28(20(19)14-6-4-5-7-15(14)24)21(29)18(32-23)11-13-8-9-16(25)17(26)10-13/h4-11,20H,3H2,1-2H3/b18-11+
• InChIKey: PRWMFUOOXYTBFI-WOJGMQOQSA-N
• XLogP: 4.76
• TPSA: 60.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.83
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-5-(2-chlorophenyl)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21178697) is ethyl (2E)-5-(2-chlorophenyl)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-5-(2-chlorophenyl)-2-[(3,4-dichlorophenyl)methylidene]-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(Cl)c(Cl)c3)c(=O)n2C1c1ccccc1Cl.

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

The InChIKey is PRWMFUOOXYTBFI-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H17Cl3N2O3S/c1-3-31-22(30)19-12(2)27-23-28(20(19)14-6-4-5-7-15(14)24)21(29)18(32-23)11-13-8-9-16(25)17(26)10-13/h4-11,20H,3H2,1-2H3/b18-11+.

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

ethyl (2E)-5-(2-chlorophenyl)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 507.83 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-5-(2-chlorophenyl)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21178697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).