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

C31H26N2O6S — CID 2861049

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

ethyl 5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2861049) has the molecular formula C31H26N2O6S and a molecular weight of 554.62 g/mol. Its IUPAC name is ethyl 5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2861049
• Molecular Formula: C31H26N2O6S
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.15
• IUPAC Name: ethyl 5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OCc3ccccc3)c(=O)n2C1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H26N2O6S/c1-3-36-30(35)27-19(2)32-31-33(28(27)22-13-14-24-25(15-22)39-18-38-24)29(34)26(40-31)16-21-11-7-8-12-23(21)37-17-20-9-5-4-6-10-20/h4-16,28H,3,17-18H2,1-2H3
• InChIKey: LVDYBBOTBKGUFP-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2861049) is ethyl 5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OCc3ccccc3)c(=O)n2C1c1ccc2c(c1)OCO2.

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

The InChIKey is LVDYBBOTBKGUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O6S/c1-3-36-30(35)27-19(2)32-31-33(28(27)22-13-14-24-25(15-22)39-18-38-24)29(34)26(40-31)16-21-11-7-8-12-23(21)37-17-20-9-5-4-6-10-20/h4-16,28H,3,17-18H2,1-2H3.

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

ethyl 5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 554.62 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2861049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).