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

C33H32N2O5S — CID 94319884

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

ethyl (2Z,5S)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 94319884) has the molecular formula C33H32N2O5S and a molecular weight of 568.70 g/mol. Its IUPAC name is ethyl (2Z,5S)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 94319884
• Molecular Formula: C33H32N2O5S
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.20
• IUPAC Name: ethyl (2Z,5S)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccccc3)c(=O)n2[C@H]1c1ccccc1OC(C)C
• InChI: InChI=1S/C33H32N2O5S/c1-5-38-32(37)29-22(4)34-33-35(30(29)25-16-10-12-18-27(25)40-21(2)3)31(36)28(41-33)19-24-15-9-11-17-26(24)39-20-23-13-7-6-8-14-23/h6-19,21,30H,5,20H2,1-4H3/b28-19-/t30-/m0/s1
• InChIKey: MBXZYYZUNUXHEY-DDBFQISPSA-N
• XLogP: 5.16
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 94319884) is ethyl (2Z,5S)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccccc3)c(=O)n2[C@H]1c1ccccc1OC(C)C.

What is the InChIKey of ethyl (2Z,5S)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is MBXZYYZUNUXHEY-DDBFQISPSA-N. The full InChI is InChI=1S/C33H32N2O5S/c1-5-38-32(37)29-22(4)34-33-35(30(29)25-16-10-12-18-27(25)40-21(2)3)31(36)28(41-33)19-24-15-9-11-17-26(24)39-20-23-13-7-6-8-14-23/h6-19,21,30H,5,20H2,1-4H3/b28-19-/t30-/m0/s1.

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

ethyl (2Z,5S)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 568.70 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 94319884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).