(2E)-6-acetyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

C27H25I2N3O3S — CID 11836008

About (2E)-6-acetyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

(2E)-6-acetyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 11836008) has the molecular formula C27H25I2N3O3S and a molecular weight of 725.39 g/mol. Its IUPAC name is (2E)-6-acetyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

• Compound Name: (2E)-6-acetyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• PubChem CID: 11836008
• Molecular Formula: C27H25I2N3O3S
• Molecular Weight: 725.39 g/mol
• Exact Mass: 724.97
• IUPAC Name: (2E)-6-acetyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• SMILES: C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)C(c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)cc1I
• InChI: InChI=1S/C27H25I2N3O3S/c1-6-11-35-25-20(28)12-17(13-21(25)29)14-22-26(34)32-24(18-7-9-19(10-8-18)31(4)5)23(16(3)33)15(2)30-27(32)36-22/h6-10,12-14,24H,1,11H2,2-5H3/b22-14+
• InChIKey: KPQRXLLQCPJYRK-HYARGMPZSA-N
• XLogP: 4.66
• TPSA: 63.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.39
LogP ≤ 5	4.66
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 (2E)-6-acetyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The IUPAC name of (2E)-6-acetyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 11836008) is (2E)-6-acetyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

What is the SMILES notation for (2E)-6-acetyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The canonical SMILES for (2E)-6-acetyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)C(c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)cc1I.

What is the InChIKey of (2E)-6-acetyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The InChIKey is KPQRXLLQCPJYRK-HYARGMPZSA-N. The full InChI is InChI=1S/C27H25I2N3O3S/c1-6-11-35-25-20(28)12-17(13-21(25)29)14-22-26(34)32-24(18-7-9-19(10-8-18)31(4)5)23(16(3)33)15(2)30-27(32)36-22/h6-10,12-14,24H,1,11H2,2-5H3/b22-14+.

What are the key properties of (2E)-6-acetyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

(2E)-6-acetyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 725.39 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-6-acetyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 11836008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).