ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C37H26ClN3O6S — CID 126152352

About ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126152352) has the molecular formula C37H26ClN3O6S and a molecular weight of 676.15 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126152352
• Molecular Formula: C37H26ClN3O6S
• Molecular Weight: 676.15 g/mol
• Exact Mass: 675.12
• IUPAC Name: ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(Cl)ccc3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C37H26ClN3O6S/c1-2-44-36(43)32-33(24-6-4-3-5-7-24)40-37-41(34(32)25-12-14-29-30(17-25)47-21-46-29)35(42)31(48-37)18-26-16-27(38)13-15-28(26)45-20-23-10-8-22(19-39)9-11-23/h3-18,34H,2,20-21H2,1H3/b31-18+/t34-/m1/s1
• InChIKey: QQDNZJGTSDJTAT-LHBBPENESA-N
• XLogP: 5.77
• TPSA: 112.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.15
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126152352) is ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(Cl)ccc3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2.

What is the InChIKey of ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is QQDNZJGTSDJTAT-LHBBPENESA-N. The full InChI is InChI=1S/C37H26ClN3O6S/c1-2-44-36(43)32-33(24-6-4-3-5-7-24)40-37-41(34(32)25-12-14-29-30(17-25)47-21-46-29)35(42)31(48-37)18-26-16-27(38)13-15-28(26)45-20-23-10-8-22(19-39)9-11-23/h3-18,34H,2,20-21H2,1H3/b31-18+/t34-/m1/s1.

What are the key properties of ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 676.15 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126152352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).