ethyl (2Z,5S)-2-[(4-tert-butylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H32N2O4S — CID 126000826

About ethyl (2Z,5S)-2-[(4-tert-butylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[(4-tert-butylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126000826) has the molecular formula C33H32N2O4S and a molecular weight of 552.70 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(4-tert-butylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(4-tert-butylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126000826
• Molecular Formula: C33H32N2O4S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.21
• IUPAC Name: ethyl (2Z,5S)-2-[(4-tert-butylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1cccc(OC)c1
• InChI: InChI=1S/C33H32N2O4S/c1-6-39-31(37)27-28(22-11-8-7-9-12-22)34-32-35(29(27)23-13-10-14-25(20-23)38-5)30(36)26(40-32)19-21-15-17-24(18-16-21)33(2,3)4/h7-20,29H,6H2,1-5H3/b26-19-/t29-/m0/s1
• InChIKey: HEDGWLPUBFRTBS-AYTQJLEDSA-N
• XLogP: 5.24
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[(4-tert-butylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[(4-tert-butylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126000826) is ethyl (2Z,5S)-2-[(4-tert-butylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-2-[(4-tert-butylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[(4-tert-butylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1cccc(OC)c1.

What is the InChIKey of ethyl (2Z,5S)-2-[(4-tert-butylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HEDGWLPUBFRTBS-AYTQJLEDSA-N. The full InChI is InChI=1S/C33H32N2O4S/c1-6-39-31(37)27-28(22-11-8-7-9-12-22)34-32-35(29(27)23-13-10-14-25(20-23)38-5)30(36)26(40-32)19-21-15-17-24(18-16-21)33(2,3)4/h7-20,29H,6H2,1-5H3/b26-19-/t29-/m0/s1.

What are the key properties of ethyl (2Z,5S)-2-[(4-tert-butylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-2-[(4-tert-butylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 552.70 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(4-tert-butylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126000826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).