ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H33ClN2O7S — CID 124598848

About ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124598848) has the molecular formula C34H33ClN2O7S and a molecular weight of 649.17 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124598848
• Molecular Formula: C34H33ClN2O7S
• Molecular Weight: 649.17 g/mol
• Exact Mass: 648.17
• IUPAC Name: ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-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(OCc4ccc(Cl)cc4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC
• InChI: InChI=1S/C34H33ClN2O7S/c1-6-42-28-16-22(10-15-26(28)44-19-21-8-11-23(35)12-9-21)17-29-32(38)37-31(25-14-13-24(40-4)18-27(25)41-5)30(33(39)43-7-2)20(3)36-34(37)45-29/h8-18,31H,6-7,19H2,1-5H3/b29-17-/t31-/m0/s1
• InChIKey: XGKRSKWTIGWDFZ-OIUASMPBSA-N
• XLogP: 5.45
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.17
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124598848) is ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-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(OCc4ccc(Cl)cc4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC.

What is the InChIKey of ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is XGKRSKWTIGWDFZ-OIUASMPBSA-N. The full InChI is InChI=1S/C34H33ClN2O7S/c1-6-42-28-16-22(10-15-26(28)44-19-21-8-11-23(35)12-9-21)17-29-32(38)37-31(25-14-13-24(40-4)18-27(25)41-5)30(33(39)43-7-2)20(3)36-34(37)45-29/h8-18,31H,6-7,19H2,1-5H3/b29-17-/t31-/m0/s1.

What are the key properties of ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 649.17 g/mol, XLogP of 5.45, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124598848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).