ethyl (2E)-5-[4-(dimethylamino)phenyl]-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H30IN3O5S — CID 5286835

About ethyl (2E)-5-[4-(dimethylamino)phenyl]-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-5-[4-(dimethylamino)phenyl]-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5286835) has the molecular formula C29H30IN3O5S and a molecular weight of 659.55 g/mol. Its IUPAC name is ethyl (2E)-5-[4-(dimethylamino)phenyl]-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-5-[4-(dimethylamino)phenyl]-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5286835
• Molecular Formula: C29H30IN3O5S
• Molecular Weight: 659.55 g/mol
• Exact Mass: 659.10
• IUPAC Name: ethyl (2E)-5-[4-(dimethylamino)phenyl]-2-[(3-iodo-5-methoxy-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(c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC
• InChI: InChI=1S/C29H30IN3O5S/c1-7-13-38-26-21(30)14-18(15-22(26)36-6)16-23-27(34)33-25(19-9-11-20(12-10-19)32(4)5)24(28(35)37-8-2)17(3)31-29(33)39-23/h7,9-12,14-16,25H,1,8,13H2,2-6H3/b23-16+
• InChIKey: JRYHIQAPQFOZTC-XQNSMLJCSA-N
• XLogP: 4.04
• TPSA: 82.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.55
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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)-5-[4-(dimethylamino)phenyl]-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E)-5-[4-(dimethylamino)phenyl]-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5286835) is ethyl (2E)-5-[4-(dimethylamino)phenyl]-2-[(3-iodo-5-methoxy-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 (2E)-5-[4-(dimethylamino)phenyl]-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E)-5-[4-(dimethylamino)phenyl]-2-[(3-iodo-5-methoxy-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(c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC.

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

The InChIKey is JRYHIQAPQFOZTC-XQNSMLJCSA-N. The full InChI is InChI=1S/C29H30IN3O5S/c1-7-13-38-26-21(30)14-18(15-22(26)36-6)16-23-27(34)33-25(19-9-11-20(12-10-19)32(4)5)24(28(35)37-8-2)17(3)31-29(33)39-23/h7,9-12,14-16,25H,1,8,13H2,2-6H3/b23-16+.

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

ethyl (2E)-5-[4-(dimethylamino)phenyl]-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 659.55 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-5-[4-(dimethylamino)phenyl]-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5286835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).