propan-2-yl (2E,5S)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C36H33Cl2IN2O7S — CID 126085625

About propan-2-yl (2E,5S)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2E,5S)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126085625) has the molecular formula C36H33Cl2IN2O7S and a molecular weight of 835.54 g/mol. Its IUPAC name is propan-2-yl (2E,5S)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E,5S)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126085625
• Molecular Formula: C36H33Cl2IN2O7S
• Molecular Weight: 835.54 g/mol
• Exact Mass: 834.04
• IUPAC Name: propan-2-yl (2E,5S)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(CC(=O)OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc(I)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C36H33Cl2IN2O7S/c1-6-46-28-15-23(14-27(39)33(28)47-18-22-9-12-25(37)26(38)13-22)16-29-34(43)41-32(24-10-7-21(8-11-24)17-30(42)45-5)31(35(44)48-19(2)3)20(4)40-36(41)49-29/h7-16,19,32H,6,17-18H2,1-5H3/b29-16+/t32-/m0/s1
• InChIKey: JBJCOTVWYPOLPY-SLDXWZKBSA-N
• XLogP: 6.79
• TPSA: 105.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.54
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,5S)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2E,5S)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126085625) is propan-2-yl (2E,5S)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (2E,5S)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (2E,5S)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(CC(=O)OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc(I)c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of propan-2-yl (2E,5S)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is JBJCOTVWYPOLPY-SLDXWZKBSA-N. The full InChI is InChI=1S/C36H33Cl2IN2O7S/c1-6-46-28-15-23(14-27(39)33(28)47-18-22-9-12-25(37)26(38)13-22)16-29-34(43)41-32(24-10-7-21(8-11-24)17-30(42)45-5)31(35(44)48-19(2)3)20(4)40-36(41)49-29/h7-16,19,32H,6,17-18H2,1-5H3/b29-16+/t32-/m0/s1.

What are the key properties of propan-2-yl (2E,5S)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (2E,5S)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 835.54 g/mol, XLogP of 6.79, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E,5S)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126085625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).