ethyl (5S)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C36H39N3O5S — CID 129444052

About ethyl (5S)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129444052) has the molecular formula C36H39N3O5S and a molecular weight of 625.79 g/mol. Its IUPAC name is ethyl (5S)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129444052
• Molecular Formula: C36H39N3O5S
• Molecular Weight: 625.79 g/mol
• Exact Mass: 625.26
• IUPAC Name: ethyl (5S)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc(C)n(C4CCCCC4)c3C)c(=O)n2[C@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C36H39N3O5S/c1-6-44-35(41)31-32(24-13-9-7-10-14-24)37-36-39(33(31)28-21-27(42-4)17-18-29(28)43-5)34(40)30(45-36)20-25-19-22(2)38(23(25)3)26-15-11-8-12-16-26/h7,9-10,13-14,17-21,26,33H,6,8,11-12,15-16H2,1-5H3/t33-/m0/s1
• InChIKey: RAWVADDOTMVCRG-XIFFEERXSA-N
• XLogP: 5.88
• TPSA: 84.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.79
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129444052) is ethyl (5S)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5S)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5S)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc(C)n(C4CCCCC4)c3C)c(=O)n2[C@H]1c1cc(OC)ccc1OC.

What is the InChIKey of ethyl (5S)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is RAWVADDOTMVCRG-XIFFEERXSA-N. The full InChI is InChI=1S/C36H39N3O5S/c1-6-44-35(41)31-32(24-13-9-7-10-14-24)37-36-39(33(31)28-21-27(42-4)17-18-29(28)43-5)34(40)30(45-36)20-25-19-22(2)38(23(25)3)26-15-11-8-12-16-26/h7,9-10,13-14,17-21,26,33H,6,8,11-12,15-16H2,1-5H3/t33-/m0/s1.

What are the key properties of ethyl (5S)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5S)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 625.79 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129444052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).