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

C22H17BrN2O5S2 — CID 124535592

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

ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124535592) has the molecular formula C22H17BrN2O5S2 and a molecular weight of 533.43 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124535592
• Molecular Formula: C22H17BrN2O5S2
• Molecular Weight: 533.43 g/mol
• Exact Mass: 531.98
• IUPAC Name: ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(5-bromothiophen-2-yl)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/c3ccc(Br)s3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H17BrN2O5S2/c1-3-28-21(27)18-11(2)24-22-25(19(18)12-4-6-14-15(8-12)30-10-29-14)20(26)16(32-22)9-13-5-7-17(23)31-13/h4-9,19H,3,10H2,1-2H3/b16-9+/t19-/m0/s1
• InChIKey: LKULPNNPMVAOHU-HVRVZBDQSA-N
• XLogP: 3.35
• TPSA: 79.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.43
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124535592) is ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(5-bromothiophen-2-yl)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/c3ccc(Br)s3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2.

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

The InChIKey is LKULPNNPMVAOHU-HVRVZBDQSA-N. The full InChI is InChI=1S/C22H17BrN2O5S2/c1-3-28-21(27)18-11(2)24-22-25(19(18)12-4-6-14-15(8-12)30-10-29-14)20(26)16(32-22)9-13-5-7-17(23)31-13/h4-9,19H,3,10H2,1-2H3/b16-9+/t19-/m0/s1.

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

ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 533.43 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124535592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).