ethyl (2Z,5S)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H41N3O5S — CID 126041348

About ethyl (2Z,5S)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126041348) has the molecular formula C33H41N3O5S and a molecular weight of 591.77 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)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 (2Z,5S)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126041348
• Molecular Formula: C33H41N3O5S
• Molecular Weight: 591.77 g/mol
• Exact Mass: 591.28
• IUPAC Name: ethyl (2Z,5S)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)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(C)n(C4CCCCC4)c3C)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C33H41N3O5S/c1-8-40-32(38)29-21(5)34-33-36(30(29)23-14-15-26(41-19(2)3)27(17-23)39-7)31(37)28(42-33)18-24-16-20(4)35(22(24)6)25-12-10-9-11-13-25/h14-19,25,30H,8-13H2,1-7H3/b28-18-/t30-/m0/s1
• InChIKey: OLBREIYLQUEANS-JLKMOJGBSA-N
• XLogP: 5.52
• TPSA: 84.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.77
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)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 (2Z,5S)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126041348) is ethyl (2Z,5S)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)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 (2Z,5S)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)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 (2Z,5S)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)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(C)n(C4CCCCC4)c3C)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1.

What is the InChIKey of ethyl (2Z,5S)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)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 OLBREIYLQUEANS-JLKMOJGBSA-N. The full InChI is InChI=1S/C33H41N3O5S/c1-8-40-32(38)29-21(5)34-33-36(30(29)23-14-15-26(41-19(2)3)27(17-23)39-7)31(37)28(42-33)18-24-16-20(4)35(22(24)6)25-12-10-9-11-13-25/h14-19,25,30H,8-13H2,1-7H3/b28-18-/t30-/m0/s1.

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

ethyl (2Z,5S)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)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 591.77 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)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 126041348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).