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

C32H27ClI2N2O6S — CID 124600562

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

ethyl (2E,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124600562) has the molecular formula C32H27ClI2N2O6S and a molecular weight of 856.90 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124600562
• Molecular Formula: C32H27ClI2N2O6S
• Molecular Weight: 856.90 g/mol
• Exact Mass: 855.94
• IUPAC Name: ethyl (2E,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-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(OCc4ccccc4Cl)c(I)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C32H27ClI2N2O6S/c1-5-42-31(39)27-17(2)36-32-37(28(27)21-15-20(40-3)10-11-25(21)41-4)30(38)26(44-32)14-18-12-23(34)29(24(35)13-18)43-16-19-8-6-7-9-22(19)33/h6-15,28H,5,16H2,1-4H3/b26-14+/t28-/m1/s1
• InChIKey: KRBAXYYRVFBMAD-WQNUKSJVSA-N
• XLogP: 6.26
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.90
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124600562) is ethyl (2E,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-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(OCc4ccccc4Cl)c(I)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC.

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

The InChIKey is KRBAXYYRVFBMAD-WQNUKSJVSA-N. The full InChI is InChI=1S/C32H27ClI2N2O6S/c1-5-42-31(39)27-17(2)36-32-37(28(27)21-15-20(40-3)10-11-25(21)41-4)30(38)26(44-32)14-18-12-23(34)29(24(35)13-18)43-16-19-8-6-7-9-22(19)33/h6-15,28H,5,16H2,1-4H3/b26-14+/t28-/m1/s1.

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

ethyl (2E,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 856.90 g/mol, XLogP of 6.26, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124600562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).