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

C27H26Br2N2O5S — CID 126042158

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

propan-2-yl (2E,5S)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126042158) has the molecular formula C27H26Br2N2O5S and a molecular weight of 650.39 g/mol. Its IUPAC name is propan-2-yl (2E,5S)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E,5S)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126042158
• Molecular Formula: C27H26Br2N2O5S
• Molecular Weight: 650.39 g/mol
• Exact Mass: 647.99
• IUPAC Name: propan-2-yl (2E,5S)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-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/c4cc(Br)cc(Br)c4OC)c(=O)n32)cc1
• InChI: InChI=1S/C27H26Br2N2O5S/c1-6-35-19-9-7-16(8-10-19)23-22(26(33)36-14(2)3)15(4)30-27-31(23)25(32)21(37-27)12-17-11-18(28)13-20(29)24(17)34-5/h7-14,23H,6H2,1-5H3/b21-12+/t23-/m0/s1
• InChIKey: TZRNLRVHPUYSNX-NWKGEQBZSA-N
• XLogP: 5.12
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.39
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2E,5S)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126042158) is propan-2-yl (2E,5S)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (2E,5S)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-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/c4cc(Br)cc(Br)c4OC)c(=O)n32)cc1.

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

The InChIKey is TZRNLRVHPUYSNX-NWKGEQBZSA-N. The full InChI is InChI=1S/C27H26Br2N2O5S/c1-6-35-19-9-7-16(8-10-19)23-22(26(33)36-14(2)3)15(4)30-27-31(23)25(32)21(37-27)12-17-11-18(28)13-20(29)24(17)34-5/h7-14,23H,6H2,1-5H3/b21-12+/t23-/m0/s1.

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

propan-2-yl (2E,5S)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 650.39 g/mol, XLogP of 5.12, 7 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)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126042158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).