ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-diiodophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H24I2N2O6S — CID 124600128

About ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-diiodophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-diiodophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124600128) has the molecular formula C31H24I2N2O6S and a molecular weight of 806.42 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-diiodophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-diiodophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124600128
• Molecular Formula: C31H24I2N2O6S
• Molecular Weight: 806.42 g/mol
• Exact Mass: 805.94
• IUPAC Name: ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-diiodophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(COc4ccc(I)cc4I)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H24I2N2O6S/c1-3-38-30(37)27-17(2)34-31-35(28(27)20-7-9-24-25(13-20)41-16-40-24)29(36)26(42-31)12-18-5-4-6-19(11-18)15-39-23-10-8-21(32)14-22(23)33/h4-14,28H,3,15-16H2,1-2H3/b26-12-/t28-/m0/s1
• InChIKey: KETNAYGZWVRTJL-QVPVGFNESA-N
• XLogP: 5.32
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.42
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-diiodophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-diiodophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124600128) is ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-diiodophenoxy)methyl]phenyl]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-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-diiodophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-diiodophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(COc4ccc(I)cc4I)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2.

What is the InChIKey of ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-diiodophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is KETNAYGZWVRTJL-QVPVGFNESA-N. The full InChI is InChI=1S/C31H24I2N2O6S/c1-3-38-30(37)27-17(2)34-31-35(28(27)20-7-9-24-25(13-20)41-16-40-24)29(36)26(42-31)12-18-5-4-6-19(11-18)15-39-23-10-8-21(32)14-22(23)33/h4-14,28H,3,15-16H2,1-2H3/b26-12-/t28-/m0/s1.

What are the key properties of ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-diiodophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-diiodophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 806.42 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-diiodophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124600128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).