ethyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C40H37ClN2O5S — CID 126007990

About ethyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126007990) has the molecular formula C40H37ClN2O5S and a molecular weight of 693.26 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]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,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126007990
• Molecular Formula: C40H37ClN2O5S
• Molecular Weight: 693.26 g/mol
• Exact Mass: 692.21
• IUPAC Name: ethyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]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(OCc4ccc(Cl)cc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C40H37ClN2O5S/c1-5-46-33-22-27(14-21-32(33)48-24-26-12-19-31(41)20-13-26)23-34-38(44)43-37(30-17-15-28(16-18-30)25(3)4)35(39(45)47-6-2)36(42-40(43)49-34)29-10-8-7-9-11-29/h7-23,25,37H,5-6,24H2,1-4H3/b34-23-/t37-/m1/s1
• InChIKey: PNJMCNWRNDNTRX-QZROFMJUSA-N
• XLogP: 7.69
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.26
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]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,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126007990) is ethyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]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,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]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,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]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(OCc4ccc(Cl)cc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1.

What is the InChIKey of ethyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is PNJMCNWRNDNTRX-QZROFMJUSA-N. The full InChI is InChI=1S/C40H37ClN2O5S/c1-5-46-33-22-27(14-21-32(33)48-24-26-12-19-31(41)20-13-26)23-34-38(44)43-37(30-17-15-28(16-18-30)25(3)4)35(39(45)47-6-2)36(42-40(43)49-34)29-10-8-7-9-11-29/h7-23,25,37H,5-6,24H2,1-4H3/b34-23-/t37-/m1/s1.

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

ethyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]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 693.26 g/mol, XLogP of 7.69, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]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 126007990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).