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

C39H34N2O6S — CID 126001693

About ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]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-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126001693) has the molecular formula C39H34N2O6S and a molecular weight of 658.78 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-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,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126001693
• Molecular Formula: C39H34N2O6S
• Molecular Weight: 658.78 g/mol
• Exact Mass: 658.21
• IUPAC Name: ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-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(OCc4ccc5c(c4)OCO5)cc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C39H34N2O6S/c1-4-44-38(43)34-35(28-8-6-5-7-9-28)40-39-41(36(34)29-15-13-27(14-16-29)24(2)3)37(42)33(48-39)21-25-10-17-30(18-11-25)45-22-26-12-19-31-32(20-26)47-23-46-31/h5-21,24,36H,4,22-23H2,1-3H3/b33-21-/t36-/m1/s1
• InChIKey: ILHYOSJKQMZXCA-JREUYWDSSA-N
• XLogP: 6.37
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.78
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-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,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126001693) is ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-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,5R)-2-[[4-(1,3-benzodioxol-5-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,5R)-2-[[4-(1,3-benzodioxol-5-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(OCc4ccc5c(c4)OCO5)cc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1.

What is the InChIKey of ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-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 ILHYOSJKQMZXCA-JREUYWDSSA-N. The full InChI is InChI=1S/C39H34N2O6S/c1-4-44-38(43)34-35(28-8-6-5-7-9-28)40-39-41(36(34)29-15-13-27(14-16-29)24(2)3)37(42)33(48-39)21-25-10-17-30(18-11-25)45-22-26-12-19-31-32(20-26)47-23-46-31/h5-21,24,36H,4,22-23H2,1-3H3/b33-21-/t36-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]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-(1,3-benzodioxol-5-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 658.78 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-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 126001693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).