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

C38H33N3O5S — CID 124602989

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

ethyl (2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124602989) has the molecular formula C38H33N3O5S and a molecular weight of 643.77 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124602989
• Molecular Formula: C38H33N3O5S
• Molecular Weight: 643.77 g/mol
• Exact Mass: 643.21
• IUPAC Name: ethyl (2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2c(OC)ccc3ccccc23)n2c(s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c2=O)=N1
• InChI: InChI=1S/C38H33N3O5S/c1-4-10-30-34(37(43)45-5-2)35(33-29-14-9-8-11-25(29)17-20-31(33)44-3)41-36(42)32(47-38(41)40-30)21-24-15-18-28(19-16-24)46-23-27-13-7-6-12-26(27)22-39/h6-9,11-21,35H,4-5,10,23H2,1-3H3/b32-21+/t35-/m1/s1
• InChIKey: YNKISVDPKOPHJP-PRPIGUFTSA-N
• XLogP: 6.19
• TPSA: 102.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.77
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124602989) is ethyl (2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2c(OC)ccc3ccccc23)n2c(s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c2=O)=N1.

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

The InChIKey is YNKISVDPKOPHJP-PRPIGUFTSA-N. The full InChI is InChI=1S/C38H33N3O5S/c1-4-10-30-34(37(43)45-5-2)35(33-29-14-9-8-11-25(29)17-20-31(33)44-3)41-36(42)32(47-38(41)40-30)21-24-15-18-28(19-16-24)46-23-27-13-7-6-12-26(27)22-39/h6-9,11-21,35H,4-5,10,23H2,1-3H3/b32-21+/t35-/m1/s1.

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

ethyl (2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 643.77 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124602989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).