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

C32H27BrN4O11S — CID 124599197

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

ethyl (2Z,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124599197) has the molecular formula C32H27BrN4O11S and a molecular weight of 755.56 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124599197
• Molecular Formula: C32H27BrN4O11S
• Molecular Weight: 755.56 g/mol
• Exact Mass: 754.06
• IUPAC Name: ethyl (2Z,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(3,4-dimethoxyphenyl)-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(OC)c1
• InChI: InChI=1S/C32H27BrN4O11S/c1-6-47-31(39)27-16(2)34-32-35(28(27)18-7-9-23(44-3)24(14-18)45-4)30(38)26(49-32)13-17-11-20(33)29(25(12-17)46-5)48-22-10-8-19(36(40)41)15-21(22)37(42)43/h7-15,28H,6H2,1-5H3/b26-13-/t28-/m1/s1
• InChIKey: AAFUKNNEARYZQF-ALUWMOPFSA-N
• XLogP: 5.20
• TPSA: 183.86 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.56
LogP ≤ 5	5.20
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,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124599197) is ethyl (2Z,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(3,4-dimethoxyphenyl)-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(OC)c1.

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

The InChIKey is AAFUKNNEARYZQF-ALUWMOPFSA-N. The full InChI is InChI=1S/C32H27BrN4O11S/c1-6-47-31(39)27-16(2)34-32-35(28(27)18-7-9-23(44-3)24(14-18)45-4)30(38)26(49-32)13-17-11-20(33)29(25(12-17)46-5)48-22-10-8-19(36(40)41)15-21(22)37(42)43/h7-15,28H,6H2,1-5H3/b26-13-/t28-/m1/s1.

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

ethyl (2Z,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 755.56 g/mol, XLogP of 5.20, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124599197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).