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

C26H24ClIN2O5S — CID 124587138

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

ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124587138) has the molecular formula C26H24ClIN2O5S and a molecular weight of 638.91 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[(4-ethoxy-3-iodo-5-methoxyphenyl)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-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124587138
• Molecular Formula: C26H24ClIN2O5S
• Molecular Weight: 638.91 g/mol
• Exact Mass: 638.01
• IUPAC Name: ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[(4-ethoxy-3-iodo-5-methoxyphenyl)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\c3cc(I)c(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1Cl
• InChI: InChI=1S/C26H24ClIN2O5S/c1-5-34-23-18(28)11-15(12-19(23)33-4)13-20-24(31)30-22(16-9-7-8-10-17(16)27)21(25(32)35-6-2)14(3)29-26(30)36-20/h7-13,22H,5-6H2,1-4H3/b20-13-/t22-/m0/s1
• InChIKey: YPUHIZIQZRGISJ-WLJFKGHSSA-N
• XLogP: 4.46
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.91
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[(4-ethoxy-3-iodo-5-methoxyphenyl)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-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124587138) is ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[(4-ethoxy-3-iodo-5-methoxyphenyl)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-[(4-ethoxy-3-iodo-5-methoxyphenyl)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-[(4-ethoxy-3-iodo-5-methoxyphenyl)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\c3cc(I)c(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1Cl.

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

The InChIKey is YPUHIZIQZRGISJ-WLJFKGHSSA-N. The full InChI is InChI=1S/C26H24ClIN2O5S/c1-5-34-23-18(28)11-15(12-19(23)33-4)13-20-24(31)30-22(16-9-7-8-10-17(16)27)21(25(32)35-6-2)14(3)29-26(30)36-20/h7-13,22H,5-6H2,1-4H3/b20-13-/t22-/m0/s1.

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

ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 638.91 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124587138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).