propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H32N2O5S — CID 126042667

About propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126042667) has the molecular formula C33H32N2O5S and a molecular weight of 568.70 g/mol. Its IUPAC name is propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126042667
• Molecular Formula: C33H32N2O5S
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.20
• IUPAC Name: propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc(OCc5ccccc5)c4)c(=O)n32)cc1
• InChI: InChI=1S/C33H32N2O5S/c1-5-38-26-16-14-25(15-17-26)30-29(32(37)40-21(2)3)22(4)34-33-35(30)31(36)28(41-33)19-24-12-9-13-27(18-24)39-20-23-10-7-6-8-11-23/h6-19,21,30H,5,20H2,1-4H3/b28-19+/t30-/m0/s1
• InChIKey: BBPZXHOFMOHSAF-XGLKJEJJSA-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 propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126042667) is propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc(OCc5ccccc5)c4)c(=O)n32)cc1.

What is the InChIKey of propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

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

What are the key properties of propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-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 propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126042667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).