ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C37H32N2O8S — CID 40733403

About ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 40733403) has the molecular formula C37H32N2O8S and a molecular weight of 664.74 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]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,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 40733403
• Molecular Formula: C37H32N2O8S
• Molecular Weight: 664.74 g/mol
• Exact Mass: 664.19
• IUPAC Name: ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]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\c3ccc(OCc4ccc5c(c4)OCO5)c(OC)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C37H32N2O8S/c1-5-44-36(41)32-21(2)38-37-39(34(32)33-25-9-7-6-8-24(25)12-15-28(33)42-3)35(40)31(48-37)18-22-10-13-26(29(16-22)43-4)45-19-23-11-14-27-30(17-23)47-20-46-27/h6-18,34H,5,19-20H2,1-4H3/b31-18-/t34-/m0/s1
• InChIKey: PORDEZNFKIOIRS-HTDPGAKESA-N
• XLogP: 5.28
• TPSA: 106.81 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.74
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]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,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 40733403) is ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]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,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]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,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]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\c3ccc(OCc4ccc5c(c4)OCO5)c(OC)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12.

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

The InChIKey is PORDEZNFKIOIRS-HTDPGAKESA-N. The full InChI is InChI=1S/C37H32N2O8S/c1-5-44-36(41)32-21(2)38-37-39(34(32)33-25-9-7-6-8-24(25)12-15-28(33)42-3)35(40)31(48-37)18-22-10-13-26(29(16-22)43-4)45-19-23-11-14-27-30(17-23)47-20-46-27/h6-18,34H,5,19-20H2,1-4H3/b31-18-/t34-/m0/s1.

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

ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]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 664.74 g/mol, XLogP of 5.28, 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-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]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 40733403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).