ethyl (2Z,5S)-2-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C40H40N2O7S — CID 126041542

About ethyl (2Z,5S)-2-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126041542) has the molecular formula C40H40N2O7S and a molecular weight of 692.83 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126041542
• Molecular Formula: C40H40N2O7S
• Molecular Weight: 692.83 g/mol
• Exact Mass: 692.26
• IUPAC Name: ethyl (2Z,5S)-2-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-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(OCc4ccc5ccccc5c4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C40H40N2O7S/c1-7-46-34-20-26(14-17-31(34)48-23-27-13-15-28-11-9-10-12-29(28)19-27)21-35-38(43)42-37(30-16-18-32(49-24(3)4)33(22-30)45-6)36(39(44)47-8-2)25(5)41-40(42)50-35/h9-22,24,37H,7-8,23H2,1-6H3/b35-21-/t37-/m0/s1
• InChIKey: IYMMGLMJNYGYOE-BPIVLGIGSA-N
• XLogP: 6.72
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.83
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126041542) is ethyl (2Z,5S)-2-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-2-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-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(OCc4ccc5ccccc5c4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1.

What is the InChIKey of ethyl (2Z,5S)-2-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is IYMMGLMJNYGYOE-BPIVLGIGSA-N. The full InChI is InChI=1S/C40H40N2O7S/c1-7-46-34-20-26(14-17-31(34)48-23-27-13-15-28-11-9-10-12-29(28)19-27)21-35-38(43)42-37(30-16-18-32(49-24(3)4)33(22-30)45-6)36(39(44)47-8-2)25(5)41-40(42)50-35/h9-22,24,37H,7-8,23H2,1-6H3/b35-21-/t37-/m0/s1.

What are the key properties of ethyl (2Z,5S)-2-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-2-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 692.83 g/mol, XLogP of 6.72, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126041542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).