ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H25ClN2O6S — CID 2256625

About ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2256625) has the molecular formula C30H25ClN2O6S and a molecular weight of 577.06 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2256625
• Molecular Formula: C30H25ClN2O6S
• Molecular Weight: 577.06 g/mol
• Exact Mass: 576.11
• IUPAC Name: ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)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)OCC)c4)o3)c(=O)n2[C@H]1c1ccccc1Cl
• InChI: InChI=1S/C30H25ClN2O6S/c1-4-37-28(35)19-10-8-9-18(15-19)23-14-13-20(39-23)16-24-27(34)33-26(21-11-6-7-12-22(21)31)25(29(36)38-5-2)17(3)32-30(33)40-24/h6-16,26H,4-5H2,1-3H3/b24-16-/t26-/m0/s1
• InChIKey: IRZQTOSRBTZQTR-SJJVXOANSA-N
• XLogP: 4.89
• TPSA: 100.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.06
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2256625) is ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)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 (2Z,5R)-5-(2-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)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)OCC)c4)o3)c(=O)n2[C@H]1c1ccccc1Cl.

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

The InChIKey is IRZQTOSRBTZQTR-SJJVXOANSA-N. The full InChI is InChI=1S/C30H25ClN2O6S/c1-4-37-28(35)19-10-8-9-18(15-19)23-14-13-20(39-23)16-24-27(34)33-26(21-11-6-7-12-22(21)31)25(29(36)38-5-2)17(3)32-30(33)40-24/h6-16,26H,4-5H2,1-3H3/b24-16-/t26-/m0/s1.

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

ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 577.06 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2256625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).