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

C44H40N2O5S — CID 126003646

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

ethyl (2Z,5S)-2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126003646) has the molecular formula C44H40N2O5S and a molecular weight of 708.88 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126003646
• Molecular Formula: C44H40N2O5S
• Molecular Weight: 708.88 g/mol
• Exact Mass: 708.27
• IUPAC Name: ethyl (2Z,5S)-2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCc4cccc5ccccc45)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C44H40N2O5S/c1-5-49-37-25-29(19-24-36(37)51-27-34-17-12-16-31-13-10-11-18-35(31)34)26-38-42(47)46-41(33-22-20-30(21-23-33)28(3)4)39(43(48)50-6-2)40(45-44(46)52-38)32-14-8-7-9-15-32/h7-26,28,41H,5-6,27H2,1-4H3/b38-26-/t41-/m0/s1
• InChIKey: QHCRZILFDREJKS-AHTWRHSPSA-N
• XLogP: 8.19
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.88
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126003646) is ethyl (2Z,5S)-2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCc4cccc5ccccc45)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1.

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

The InChIKey is QHCRZILFDREJKS-AHTWRHSPSA-N. The full InChI is InChI=1S/C44H40N2O5S/c1-5-49-37-25-29(19-24-36(37)51-27-34-17-12-16-31-13-10-11-18-35(31)34)26-38-42(47)46-41(33-22-20-30(21-23-33)28(3)4)39(43(48)50-6-2)40(45-44(46)52-38)32-14-8-7-9-15-32/h7-26,28,41H,5-6,27H2,1-4H3/b38-26-/t41-/m0/s1.

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

ethyl (2Z,5S)-2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 708.88 g/mol, XLogP of 8.19, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126003646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).