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

C26H23BrN2O5S — CID 21229241

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

ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21229241) has the molecular formula C26H23BrN2O5S and a molecular weight of 555.45 g/mol. Its IUPAC name is ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21229241
• Molecular Formula: C26H23BrN2O5S
• Molecular Weight: 555.45 g/mol
• Exact Mass: 554.05
• IUPAC Name: ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)C(c2ccc3c(c2)OCO3)n2c(s/c(=C\c3ccc(Br)cc3)c2=O)=N1
• InChI: InChI=1S/C26H23BrN2O5S/c1-3-5-18-22(25(31)32-4-2)23(16-8-11-19-20(13-16)34-14-33-19)29-24(30)21(35-26(29)28-18)12-15-6-9-17(27)10-7-15/h6-13,23H,3-5,14H2,1-2H3/b21-12-
• InChIKey: HYTZXUSWKIORTQ-MTJSOVHGSA-N
• XLogP: 4.07
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.45
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21229241) is ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccc3c(c2)OCO3)n2c(s/c(=C\c3ccc(Br)cc3)c2=O)=N1.

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

The InChIKey is HYTZXUSWKIORTQ-MTJSOVHGSA-N. The full InChI is InChI=1S/C26H23BrN2O5S/c1-3-5-18-22(25(31)32-4-2)23(16-8-11-19-20(13-16)34-14-33-19)29-24(30)21(35-26(29)28-18)12-15-6-9-17(27)10-7-15/h6-13,23H,3-5,14H2,1-2H3/b21-12-.

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

ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 555.45 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21229241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).