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

C33H34N2O5S — CID 126056688

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

propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126056688) has the molecular formula C33H34N2O5S and a molecular weight of 570.71 g/mol. Its IUPAC name is propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-[(2-propan-2-yloxynaphthalen-1-yl)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-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126056688
• Molecular Formula: C33H34N2O5S
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.22
• IUPAC Name: propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-[(2-propan-2-yloxynaphthalen-1-yl)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/c4c(OC(C)C)ccc5ccccc45)c(=O)n32)cc1
• InChI: InChI=1S/C33H34N2O5S/c1-7-38-24-15-12-23(13-16-24)30-29(32(37)40-20(4)5)21(6)34-33-35(30)31(36)28(41-33)18-26-25-11-9-8-10-22(25)14-17-27(26)39-19(2)3/h8-20,30H,7H2,1-6H3/b28-18+/t30-/m0/s1
• InChIKey: TXTAVGSFSKPHFX-JLHDDXNDSA-N
• XLogP: 5.53
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	5.53
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-[(2-propan-2-yloxynaphthalen-1-yl)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-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126056688) is propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-[(2-propan-2-yloxynaphthalen-1-yl)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-[(2-propan-2-yloxynaphthalen-1-yl)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-[(2-propan-2-yloxynaphthalen-1-yl)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/c4c(OC(C)C)ccc5ccccc45)c(=O)n32)cc1.

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

The InChIKey is TXTAVGSFSKPHFX-JLHDDXNDSA-N. The full InChI is InChI=1S/C33H34N2O5S/c1-7-38-24-15-12-23(13-16-24)30-29(32(37)40-20(4)5)21(6)34-33-35(30)31(36)28(41-33)18-26-25-11-9-8-10-22(25)14-17-27(26)39-19(2)3/h8-20,30H,7H2,1-6H3/b28-18+/t30-/m0/s1.

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

propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 570.71 g/mol, XLogP of 5.53, 8 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-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126056688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).