ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H23BrN4O6S2 — CID 126281769

About ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126281769) has the molecular formula C32H23BrN4O6S2 and a molecular weight of 703.60 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126281769
• Molecular Formula: C32H23BrN4O6S2
• Molecular Weight: 703.60 g/mol
• Exact Mass: 702.02
• IUPAC Name: ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(Br)c(Sc4nccc(C)n4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H23BrN4O6S2/c1-3-40-29(39)25-26(18-7-5-4-6-8-18)36-32-37(27(25)19-9-10-22-23(13-19)42-16-41-22)28(38)24(44-32)15-20-14-21(33)30(43-20)45-31-34-12-11-17(2)35-31/h4-15,27H,3,16H2,1-2H3/b24-15+/t27-/m0/s1
• InChIKey: KMSYSNMVBRWFBZ-LMVGNEGFSA-N
• XLogP: 5.27
• TPSA: 118.04 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	703.60
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126281769) is ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-phenyl-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-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(Br)c(Sc4nccc(C)n4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2.

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

The InChIKey is KMSYSNMVBRWFBZ-LMVGNEGFSA-N. The full InChI is InChI=1S/C32H23BrN4O6S2/c1-3-40-29(39)25-26(18-7-5-4-6-8-18)36-32-37(27(25)19-9-10-22-23(13-19)42-16-41-22)28(38)24(44-32)15-20-14-21(33)30(43-20)45-31-34-12-11-17(2)35-31/h4-15,27H,3,16H2,1-2H3/b24-15+/t27-/m0/s1.

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

ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 703.60 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126281769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).