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

C28H28N2O7S — CID 21229240

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

ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21229240) has the molecular formula C28H28N2O7S and a molecular weight of 536.61 g/mol. Its IUPAC name is ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21229240
• Molecular Formula: C28H28N2O7S
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.16
• IUPAC Name: ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[(2,5-dimethoxyphenyl)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\c3cc(OC)ccc3OC)c2=O)=N1
• InChI: InChI=1S/C28H28N2O7S/c1-5-7-19-24(27(32)35-6-2)25(16-8-10-21-22(13-16)37-15-36-21)30-26(31)23(38-28(30)29-19)14-17-12-18(33-3)9-11-20(17)34-4/h8-14,25H,5-7,15H2,1-4H3/b23-14-
• InChIKey: NZQRUXWIKLQNTJ-UCQKPKSFSA-N
• XLogP: 3.32
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21229240) is ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)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\c3cc(OC)ccc3OC)c2=O)=N1.

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

The InChIKey is NZQRUXWIKLQNTJ-UCQKPKSFSA-N. The full InChI is InChI=1S/C28H28N2O7S/c1-5-7-19-24(27(32)35-6-2)25(16-8-10-21-22(13-16)37-15-36-21)30-26(31)23(38-28(30)29-19)14-17-12-18(33-3)9-11-20(17)34-4/h8-14,25H,5-7,15H2,1-4H3/b23-14-.

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

ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 536.61 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21229240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).