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

C28H25BrN2O7S — CID 129444588

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

ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129444588) has the molecular formula C28H25BrN2O7S and a molecular weight of 613.49 g/mol. Its IUPAC name is ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-bromo-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 (5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129444588
• Molecular Formula: C28H25BrN2O7S
• Molecular Weight: 613.49 g/mol
• Exact Mass: 612.06
• IUPAC Name: ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1c(Br)cc(C=c2sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)cc1OC
• InChI: InChI=1S/C28H25BrN2O7S/c1-5-9-36-25-18(29)10-16(11-21(25)34-4)12-22-26(32)31-24(17-7-8-19-20(13-17)38-14-37-19)23(27(33)35-6-2)15(3)30-28(31)39-22/h5,7-8,10-13,24H,1,6,9,14H2,2-4H3/t24-/m0/s1
• InChIKey: UYNXXXRGUKEKBB-DEOSSOPVSA-N
• XLogP: 3.86
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.49
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-bromo-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 (5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129444588) is ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-bromo-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 (5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-bromo-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 (5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1c(Br)cc(C=c2sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)cc1OC.

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

The InChIKey is UYNXXXRGUKEKBB-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H25BrN2O7S/c1-5-9-36-25-18(29)10-16(11-21(25)34-4)12-22-26(32)31-24(17-7-8-19-20(13-17)38-14-37-19)23(27(33)35-6-2)15(3)30-28(31)39-22/h5,7-8,10-13,24H,1,6,9,14H2,2-4H3/t24-/m0/s1.

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

ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-bromo-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 613.49 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-bromo-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 129444588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).