ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H32N2O7S — CID 126337457

About ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126337457) has the molecular formula C29H32N2O7S and a molecular weight of 552.65 g/mol. Its IUPAC name is ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126337457
• Molecular Formula: C29H32N2O7S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.19
• IUPAC Name: ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1
• InChI: InChI=1S/C29H32N2O7S/c1-7-13-38-20-11-9-18(10-12-20)14-23-27(32)31-25(19-15-21(34-4)26(36-6)22(16-19)35-5)24(28(33)37-8-2)17(3)30-29(31)39-23/h9-12,14-16,25H,7-8,13H2,1-6H3/b23-14-/t25-/m1/s1
• InChIKey: AJSWBYIGBYDTCO-CBYYHRJHSA-N
• XLogP: 3.61
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126337457) is ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1.

What is the InChIKey of ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is AJSWBYIGBYDTCO-CBYYHRJHSA-N. The full InChI is InChI=1S/C29H32N2O7S/c1-7-13-38-20-11-9-18(10-12-20)14-23-27(32)31-25(19-15-21(34-4)26(36-6)22(16-19)35-5)24(28(33)37-8-2)17(3)30-29(31)39-23/h9-12,14-16,25H,7-8,13H2,1-6H3/b23-14-/t25-/m1/s1.

What are the key properties of ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 552.65 g/mol, XLogP of 3.61, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126337457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).