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

C34H35N3O7S — CID 40736110

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

ethyl (2Z,5R)-2-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 40736110) has the molecular formula C34H35N3O7S and a molecular weight of 629.74 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 40736110
• Molecular Formula: C34H35N3O7S
• Molecular Weight: 629.74 g/mol
• Exact Mass: 629.22
• IUPAC Name: ethyl (2Z,5R)-2-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc(C)n(-c4ccc5c(c4)OCO5)c3C)c2=O)=N1
• InChI: InChI=1S/C34H35N3O7S/c1-7-9-25-30(33(39)42-8-2)31(24-17-23(40-5)11-13-26(24)41-6)37-32(38)29(45-34(37)35-25)15-21-14-19(3)36(20(21)4)22-10-12-27-28(16-22)44-18-43-27/h10-17,31H,7-9,18H2,1-6H3/b29-15-/t31-/m1/s1
• InChIKey: VLCHLUUQIWRCRK-JJHILCALSA-N
• XLogP: 4.73
• TPSA: 102.51 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.74
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-2-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 40736110) is ethyl (2Z,5R)-2-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc(C)n(-c4ccc5c(c4)OCO5)c3C)c2=O)=N1.

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

The InChIKey is VLCHLUUQIWRCRK-JJHILCALSA-N. The full InChI is InChI=1S/C34H35N3O7S/c1-7-9-25-30(33(39)42-8-2)31(24-17-23(40-5)11-13-26(24)41-6)37-32(38)29(45-34(37)35-25)15-21-14-19(3)36(20(21)4)22-10-12-27-28(16-22)44-18-43-27/h10-17,31H,7-9,18H2,1-6H3/b29-15-/t31-/m1/s1.

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

ethyl (2Z,5R)-2-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 629.74 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 40736110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).