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

C29H23ClN2O6S — CID 124649594

About ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[5-(3-methoxycarbonylphenyl)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-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124649594) has the molecular formula C29H23ClN2O6S and a molecular weight of 563.03 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[5-(3-methoxycarbonylphenyl)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-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124649594
• Molecular Formula: C29H23ClN2O6S
• Molecular Weight: 563.03 g/mol
• Exact Mass: 562.10
• IUPAC Name: ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[5-(3-methoxycarbonylphenyl)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(C(=O)OC)c4)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H23ClN2O6S/c1-4-37-28(35)24-16(2)31-29-32(25(24)17-8-10-20(30)11-9-17)26(33)23(39-29)15-21-12-13-22(38-21)18-6-5-7-19(14-18)27(34)36-3/h5-15,25H,4H2,1-3H3/b23-15+/t25-/m0/s1
• InChIKey: NGDYKNBVJYKAMQ-XXMKCSCWSA-N
• XLogP: 4.50
• TPSA: 100.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.03
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[5-(3-methoxycarbonylphenyl)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-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124649594) is ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[5-(3-methoxycarbonylphenyl)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-(3-methoxycarbonylphenyl)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-(3-methoxycarbonylphenyl)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(C(=O)OC)c4)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is NGDYKNBVJYKAMQ-XXMKCSCWSA-N. The full InChI is InChI=1S/C29H23ClN2O6S/c1-4-37-28(35)24-16(2)31-29-32(25(24)17-8-10-20(30)11-9-17)26(33)23(39-29)15-21-12-13-22(38-21)18-6-5-7-19(14-18)27(34)36-3/h5-15,25H,4H2,1-3H3/b23-15+/t25-/m0/s1.

What are the key properties of ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[5-(3-methoxycarbonylphenyl)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-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 563.03 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124649594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).