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

C24H20I2N2O4S2 — CID 124586098

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

ethyl (2E,5S)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124586098) has the molecular formula C24H20I2N2O4S2 and a molecular weight of 718.38 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124586098
• Molecular Formula: C24H20I2N2O4S2
• Molecular Weight: 718.38 g/mol
• Exact Mass: 717.90
• IUPAC Name: ethyl (2E,5S)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1I
• InChI: InChI=1S/C24H20I2N2O4S2/c1-4-8-32-21-15(25)10-14(11-16(21)26)12-18-22(29)28-20(17-7-6-9-33-17)19(23(30)31-5-2)13(3)27-24(28)34-18/h4,6-7,9-12,20H,1,5,8H2,2-3H3/b18-12+/t20-/m1/s1
• InChIKey: OGOURXCFZREIAM-VOMPUTFMSA-N
• XLogP: 4.63
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.38
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (2E,5S)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124586098) is ethyl (2E,5S)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1I.

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

The InChIKey is OGOURXCFZREIAM-VOMPUTFMSA-N. The full InChI is InChI=1S/C24H20I2N2O4S2/c1-4-8-32-21-15(25)10-14(11-16(21)26)12-18-22(29)28-20(17-7-6-9-33-17)19(23(30)31-5-2)13(3)27-24(28)34-18/h4,6-7,9-12,20H,1,5,8H2,2-3H3/b18-12+/t20-/m1/s1.

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

ethyl (2E,5S)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 718.38 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124586098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).