ethyl (2E,5S)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H33N3O7S — CID 124598455

About ethyl (2E,5S)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124598455) has the molecular formula C35H33N3O7S and a molecular weight of 639.73 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124598455
• Molecular Formula: C35H33N3O7S
• Molecular Weight: 639.73 g/mol
• Exact Mass: 639.20
• IUPAC Name: ethyl (2E,5S)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1
• InChI: InChI=1S/C35H33N3O7S/c1-6-43-29-18-23(13-15-26(29)41-4)32-31(34(40)44-7-2)21(3)37-35-38(32)33(39)30(46-35)17-22-12-14-27(28(16-22)42-5)45-20-25-11-9-8-10-24(25)19-36/h8-18,32H,6-7,20H2,1-5H3/b30-17+/t32-/m0/s1
• InChIKey: VTMDONQWMYFBPB-DBHVVYFFSA-N
• XLogP: 4.66
• TPSA: 121.37 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.73
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124598455) is ethyl (2E,5S)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1.

What is the InChIKey of ethyl (2E,5S)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VTMDONQWMYFBPB-DBHVVYFFSA-N. The full InChI is InChI=1S/C35H33N3O7S/c1-6-43-29-18-23(13-15-26(29)41-4)32-31(34(40)44-7-2)21(3)37-35-38(32)33(39)30(46-35)17-22-12-14-27(28(16-22)42-5)45-20-25-11-9-8-10-24(25)19-36/h8-18,32H,6-7,20H2,1-5H3/b30-17+/t32-/m0/s1.

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

ethyl (2E,5S)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 639.73 g/mol, XLogP of 4.66, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124598455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).