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

C26H21ClI2N2O4S — CID 124600337

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

ethyl (2Z,5S)-5-(2-chlorophenyl)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124600337) has the molecular formula C26H21ClI2N2O4S and a molecular weight of 746.79 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(2-chlorophenyl)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(2-chlorophenyl)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124600337
• Molecular Formula: C26H21ClI2N2O4S
• Molecular Weight: 746.79 g/mol
• Exact Mass: 745.90
• IUPAC Name: ethyl (2Z,5S)-5-(2-chlorophenyl)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cc1I
• InChI: InChI=1S/C26H21ClI2N2O4S/c1-4-10-35-23-18(28)11-15(12-19(23)29)13-20-24(32)31-22(16-8-6-7-9-17(16)27)21(25(33)34-5-2)14(3)30-26(31)36-20/h4,6-9,11-13,22H,1,5,10H2,2-3H3/b20-13-/t22-/m1/s1
• InChIKey: HFIFETYOMUHQDL-VLOXRPPESA-N
• XLogP: 5.23
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.79
LogP ≤ 5	5.23
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 ethyl (2Z,5S)-5-(2-chlorophenyl)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-5-(2-chlorophenyl)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124600337) is ethyl (2Z,5S)-5-(2-chlorophenyl)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-5-(2-chlorophenyl)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cc1I.

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

The InChIKey is HFIFETYOMUHQDL-VLOXRPPESA-N. The full InChI is InChI=1S/C26H21ClI2N2O4S/c1-4-10-35-23-18(28)11-15(12-19(23)29)13-20-24(32)31-22(16-8-6-7-9-17(16)27)21(25(33)34-5-2)14(3)30-26(31)36-20/h4,6-9,11-13,22H,1,5,10H2,2-3H3/b20-13-/t22-/m1/s1.

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

ethyl (2Z,5S)-5-(2-chlorophenyl)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 746.79 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(2-chlorophenyl)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124600337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).