ethyl (2Z)-2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H33N3O5S — CID 6304082

About ethyl (2Z)-2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6304082) has the molecular formula C31H33N3O5S and a molecular weight of 559.69 g/mol. Its IUPAC name is ethyl (2Z)-2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6304082
• Molecular Formula: C31H33N3O5S
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.21
• IUPAC Name: ethyl (2Z)-2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(CCOC)c3C)c(=O)n2C1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C31H33N3O5S/c1-7-39-30(36)26-19(3)32-31-34(28(26)27-23-11-9-8-10-21(23)12-13-24(27)38-6)29(35)25(40-31)17-22-16-18(2)33(20(22)4)14-15-37-5/h8-13,16-17,28H,7,14-15H2,1-6H3/b25-17-
• InChIKey: RGWDBTZJXLTSNK-UQQQWYQISA-N
• XLogP: 4.02
• TPSA: 84.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6304082) is ethyl (2Z)-2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(CCOC)c3C)c(=O)n2C1c1c(OC)ccc2ccccc12.

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

The InChIKey is RGWDBTZJXLTSNK-UQQQWYQISA-N. The full InChI is InChI=1S/C31H33N3O5S/c1-7-39-30(36)26-19(3)32-31-34(28(26)27-23-11-9-8-10-21(23)12-13-24(27)38-6)29(35)25(40-31)17-22-16-18(2)33(20(22)4)14-15-37-5/h8-13,16-17,28H,7,14-15H2,1-6H3/b25-17-.

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

ethyl (2Z)-2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 559.69 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6304082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).