ethyl (2E,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H33ClN2O8S — CID 126037697

About ethyl (2E,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126037697) has the molecular formula C35H33ClN2O8S and a molecular weight of 677.18 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126037697
• Molecular Formula: C35H33ClN2O8S
• Molecular Weight: 677.18 g/mol
• Exact Mass: 676.16
• IUPAC Name: ethyl (2E,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(OCc4ccc5c(c4)OCO5)c(OC)c3)c2=O)=N1
• InChI: InChI=1S/C35H33ClN2O8S/c1-5-7-24-31(34(40)43-6-2)32(23-17-22(36)10-13-25(23)41-3)38-33(39)30(47-35(38)37-24)16-20-8-11-26(28(14-20)42-4)44-18-21-9-12-27-29(15-21)46-19-45-27/h8-17,32H,5-7,18-19H2,1-4H3/b30-16+/t32-/m1/s1
• InChIKey: AEIOAIQRIQMVMC-SODCYNRPSA-N
• XLogP: 5.56
• TPSA: 106.81 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.18
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126037697) is ethyl (2E,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(OCc4ccc5c(c4)OCO5)c(OC)c3)c2=O)=N1.

What is the InChIKey of ethyl (2E,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is AEIOAIQRIQMVMC-SODCYNRPSA-N. The full InChI is InChI=1S/C35H33ClN2O8S/c1-5-7-24-31(34(40)43-6-2)32(23-17-22(36)10-13-25(23)41-3)38-33(39)30(47-35(38)37-24)16-20-8-11-26(28(14-20)42-4)44-18-21-9-12-27-29(15-21)46-19-45-27/h8-17,32H,5-7,18-19H2,1-4H3/b30-16+/t32-/m1/s1.

What are the key properties of ethyl (2E,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 677.18 g/mol, XLogP of 5.56, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126037697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).