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

C29H32N2O5S — CID 26869466

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

ethyl (2E,5S)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-[(4-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 26869466) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is ethyl (2E,5S)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-[(4-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-[(4-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 26869466
• Molecular Formula: C29H32N2O5S
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.20
• IUPAC Name: ethyl (2E,5S)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-[(4-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1
• InChI: InChI=1S/C29H32N2O5S/c1-7-34-28(33)25-19(6)30-29-31(26(25)21-10-14-23(15-11-21)36-18(4)5)27(32)24(37-29)16-20-8-12-22(13-9-20)35-17(2)3/h8-18,26H,7H2,1-6H3/b24-16+/t26-/m0/s1
• InChIKey: HCILVWYNDCBUFE-MKWGYRPRSA-N
• XLogP: 4.37
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-[(4-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-[(4-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 26869466) is ethyl (2E,5S)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-[(4-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-[(4-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1.

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

The InChIKey is HCILVWYNDCBUFE-MKWGYRPRSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-7-34-28(33)25-19(6)30-29-31(26(25)21-10-14-23(15-11-21)36-18(4)5)27(32)24(37-29)16-20-8-12-22(13-9-20)35-17(2)3/h8-18,26H,7H2,1-6H3/b24-16+/t26-/m0/s1.

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

ethyl (2E,5S)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-[(4-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 520.65 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-[(4-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 26869466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).