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

C35H32ClN3O6S — CID 126042880

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

ethyl (2E,5R)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]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 126042880) has the molecular formula C35H32ClN3O6S and a molecular weight of 658.18 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]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 (2E,5R)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]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: 126042880
• Molecular Formula: C35H32ClN3O6S
• Molecular Weight: 658.18 g/mol
• Exact Mass: 657.17
• IUPAC Name: ethyl (2E,5R)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]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/c3cc(Cl)ccc3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C35H32ClN3O6S/c1-6-43-34(41)31-21(4)38-35-39(32(31)24-11-13-28(45-20(2)3)29(16-24)42-5)33(40)30(46-35)17-25-15-26(36)12-14-27(25)44-19-23-9-7-22(18-37)8-10-23/h7-17,20,32H,6,19H2,1-5H3/b30-17+/t32-/m1/s1
• InChIKey: WFBPFHHMDSVKJM-XDYZZPCYSA-N
• XLogP: 5.70
• TPSA: 112.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.18
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]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 (2E,5R)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126042880) is ethyl (2E,5R)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]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 (2E,5R)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]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 (2E,5R)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]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/c3cc(Cl)ccc3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1.

What is the InChIKey of ethyl (2E,5R)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]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 WFBPFHHMDSVKJM-XDYZZPCYSA-N. The full InChI is InChI=1S/C35H32ClN3O6S/c1-6-43-34(41)31-21(4)38-35-39(32(31)24-11-13-28(45-20(2)3)29(16-24)42-5)33(40)30(46-35)17-25-15-26(36)12-14-27(25)44-19-23-9-7-22(18-37)8-10-23/h7-17,20,32H,6,19H2,1-5H3/b30-17+/t32-/m1/s1.

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

ethyl (2E,5R)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]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 658.18 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]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 126042880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).