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

C30H23ClI2N2O4S — CID 126056940

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

methyl (2E,5R)-2-[[2-[(3-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126056940) has the molecular formula C30H23ClI2N2O4S and a molecular weight of 796.85 g/mol. Its IUPAC name is methyl (2E,5R)-2-[[2-[(3-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5R)-2-[[2-[(3-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126056940
• Molecular Formula: C30H23ClI2N2O4S
• Molecular Weight: 796.85 g/mol
• Exact Mass: 795.92
• IUPAC Name: methyl (2E,5R)-2-[[2-[(3-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(I)cc(I)c3OCc3cccc(Cl)c3)c2=O)=N1
• InChI: InChI=1S/C30H23ClI2N2O4S/c1-3-23-25(29(37)38-2)26(18-9-5-4-6-10-18)35-28(36)24(40-30(35)34-23)14-19-13-21(32)15-22(33)27(19)39-16-17-8-7-11-20(31)12-17/h4-15,26H,3,16H2,1-2H3/b24-14+/t26-/m1/s1
• InChIKey: WSZNSFBGUYYWIQ-JAYSWQADSA-N
• XLogP: 6.24
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.85
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2E,5R)-2-[[2-[(3-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126056940) is methyl (2E,5R)-2-[[2-[(3-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2E,5R)-2-[[2-[(3-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(I)cc(I)c3OCc3cccc(Cl)c3)c2=O)=N1.

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

The InChIKey is WSZNSFBGUYYWIQ-JAYSWQADSA-N. The full InChI is InChI=1S/C30H23ClI2N2O4S/c1-3-23-25(29(37)38-2)26(18-9-5-4-6-10-18)35-28(36)24(40-30(35)34-23)14-19-13-21(32)15-22(33)27(19)39-16-17-8-7-11-20(31)12-17/h4-15,26H,3,16H2,1-2H3/b24-14+/t26-/m1/s1.

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

methyl (2E,5R)-2-[[2-[(3-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 796.85 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5R)-2-[[2-[(3-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126056940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).