ethyl (2Z,5S)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H29BrN4O11S — CID 126342199

About ethyl (2Z,5S)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126342199) has the molecular formula C33H29BrN4O11S and a molecular weight of 769.58 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126342199
• Molecular Formula: C33H29BrN4O11S
• Molecular Weight: 769.58 g/mol
• Exact Mass: 768.07
• IUPAC Name: ethyl (2Z,5S)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1
• InChI: InChI=1S/C33H29BrN4O11S/c1-6-47-25-15-19(8-10-24(25)45-4)29-28(32(40)48-7-2)17(3)35-33-36(29)31(39)27(50-33)14-18-12-21(34)30(26(13-18)46-5)49-23-11-9-20(37(41)42)16-22(23)38(43)44/h8-16,29H,6-7H2,1-5H3/b27-14-/t29-/m0/s1
• InChIKey: LOLWWEVPESJUQL-BUDNTJSZSA-N
• XLogP: 5.59
• TPSA: 183.86 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.58
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126342199) is ethyl (2Z,5S)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1.

What is the InChIKey of ethyl (2Z,5S)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is LOLWWEVPESJUQL-BUDNTJSZSA-N. The full InChI is InChI=1S/C33H29BrN4O11S/c1-6-47-25-15-19(8-10-24(25)45-4)29-28(32(40)48-7-2)17(3)35-33-36(29)31(39)27(50-33)14-18-12-21(34)30(26(13-18)46-5)49-23-11-9-20(37(41)42)16-22(23)38(43)44/h8-16,29H,6-7H2,1-5H3/b27-14-/t29-/m0/s1.

What are the key properties of ethyl (2Z,5S)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 769.58 g/mol, XLogP of 5.59, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126342199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).