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

C27H19Cl3N2O4S — CID 124649598

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

ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124649598) has the molecular formula C27H19Cl3N2O4S and a molecular weight of 573.89 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124649598
• Molecular Formula: C27H19Cl3N2O4S
• Molecular Weight: 573.89 g/mol
• Exact Mass: 572.01
• IUPAC Name: ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]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(-c4cccc(Cl)c4Cl)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H19Cl3N2O4S/c1-3-35-26(34)22-14(2)31-27-32(24(22)15-7-9-16(28)10-8-15)25(33)21(37-27)13-17-11-12-20(36-17)18-5-4-6-19(29)23(18)30/h4-13,24H,3H2,1-2H3/b21-13+/t24-/m0/s1
• InChIKey: IVUHWTLBUCAUSQ-GXPYYPFNSA-N
• XLogP: 6.02
• TPSA: 73.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.89
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124649598) is ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]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(-c4cccc(Cl)c4Cl)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is IVUHWTLBUCAUSQ-GXPYYPFNSA-N. The full InChI is InChI=1S/C27H19Cl3N2O4S/c1-3-35-26(34)22-14(2)31-27-32(24(22)15-7-9-16(28)10-8-15)25(33)21(37-27)13-17-11-12-20(36-17)18-5-4-6-19(29)23(18)30/h4-13,24H,3H2,1-2H3/b21-13+/t24-/m0/s1.

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

ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 573.89 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124649598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).