ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H35N3O8S — CID 126170131

About ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126170131) has the molecular formula C33H35N3O8S and a molecular weight of 633.72 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126170131
• Molecular Formula: C33H35N3O8S
• Molecular Weight: 633.72 g/mol
• Exact Mass: 633.21
• IUPAC Name: ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c2=O)=N1
• InChI: InChI=1S/C33H35N3O8S/c1-4-8-22-29(32(39)41-5-2)30(21-10-12-24-26(17-21)44-19-43-24)36-31(38)27(45-33(36)34-22)16-20-9-11-23(25(15-20)40-3)42-18-28(37)35-13-6-7-14-35/h9-12,15-17,30H,4-8,13-14,18-19H2,1-3H3/b27-16+/t30-/m1/s1
• InChIKey: YRDMARLVPANFEV-CWPZDHDOSA-N
• XLogP: 3.32
• TPSA: 117.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.72
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126170131) is ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c2=O)=N1.

What is the InChIKey of ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is YRDMARLVPANFEV-CWPZDHDOSA-N. The full InChI is InChI=1S/C33H35N3O8S/c1-4-8-22-29(32(39)41-5-2)30(21-10-12-24-26(17-21)44-19-43-24)36-31(38)27(45-33(36)34-22)16-20-9-11-23(25(15-20)40-3)42-18-28(37)35-13-6-7-14-35/h9-12,15-17,30H,4-8,13-14,18-19H2,1-3H3/b27-16+/t30-/m1/s1.

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

ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 633.72 g/mol, XLogP of 3.32, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126170131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).