methyl (2Z,5R)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H22I2N2O4S — CID 126047818

About methyl (2Z,5R)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z,5R)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126047818) has the molecular formula C26H22I2N2O4S and a molecular weight of 712.35 g/mol. Its IUPAC name is methyl (2Z,5R)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5R)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126047818
• Molecular Formula: C26H22I2N2O4S
• Molecular Weight: 712.35 g/mol
• Exact Mass: 711.94
• IUPAC Name: methyl (2Z,5R)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1I
• InChI: InChI=1S/C26H22I2N2O4S/c1-4-11-34-23-17(27)12-15(13-18(23)28)14-20-24(31)30-22(16-9-7-6-8-10-16)21(25(32)33-3)19(5-2)29-26(30)35-20/h4,6-10,12-14,22H,1,5,11H2,2-3H3/b20-14-/t22-/m1/s1
• InChIKey: VMHXELXIIXISBK-FBHQFGEZSA-N
• XLogP: 4.57
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.35
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5R)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2Z,5R)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126047818) is methyl (2Z,5R)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2Z,5R)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2Z,5R)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1I.

What is the InChIKey of methyl (2Z,5R)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VMHXELXIIXISBK-FBHQFGEZSA-N. The full InChI is InChI=1S/C26H22I2N2O4S/c1-4-11-34-23-17(27)12-15(13-18(23)28)14-20-24(31)30-22(16-9-7-6-8-10-16)21(25(32)33-3)19(5-2)29-26(30)35-20/h4,6-10,12-14,22H,1,5,11H2,2-3H3/b20-14-/t22-/m1/s1.

What are the key properties of methyl (2Z,5R)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (2Z,5R)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 712.35 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5R)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126047818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).