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

C31H36N2O5S — CID 124531482

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

ethyl (2Z,5R)-2-[(4-tert-butylphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124531482) has the molecular formula C31H36N2O5S and a molecular weight of 548.71 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(4-tert-butylphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(4-tert-butylphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124531482
• Molecular Formula: C31H36N2O5S
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.23
• IUPAC Name: ethyl (2Z,5R)-2-[(4-tert-butylphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(C(C)(C)C)cc3)c2=O)=N1
• InChI: InChI=1S/C31H36N2O5S/c1-8-10-23-26(29(35)38-9-2)27(22-18-21(36-6)15-16-24(22)37-7)33-28(34)25(39-30(33)32-23)17-19-11-13-20(14-12-19)31(3,4)5/h11-18,27H,8-10H2,1-7H3/b25-17-/t27-/m1/s1
• InChIKey: RBIZQHDUAQYOEZ-DBXPASCUSA-N
• XLogP: 4.89
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-2-[(4-tert-butylphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124531482) is ethyl (2Z,5R)-2-[(4-tert-butylphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[(4-tert-butylphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(C(C)(C)C)cc3)c2=O)=N1.

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

The InChIKey is RBIZQHDUAQYOEZ-DBXPASCUSA-N. The full InChI is InChI=1S/C31H36N2O5S/c1-8-10-23-26(29(35)38-9-2)27(22-18-21(36-6)15-16-24(22)37-7)33-28(34)25(39-30(33)32-23)17-19-11-13-20(14-12-19)31(3,4)5/h11-18,27H,8-10H2,1-7H3/b25-17-/t27-/m1/s1.

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

ethyl (2Z,5R)-2-[(4-tert-butylphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 548.71 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(4-tert-butylphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124531482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).