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

C31H26N4O10S — CID 124599237

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

ethyl (2Z,5S)-5-(3,4-dimethoxyphenyl)-2-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124599237) has the molecular formula C31H26N4O10S and a molecular weight of 646.63 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(3,4-dimethoxyphenyl)-2-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(3,4-dimethoxyphenyl)-2-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124599237
• Molecular Formula: C31H26N4O10S
• Molecular Weight: 646.63 g/mol
• Exact Mass: 646.14
• IUPAC Name: ethyl (2Z,5S)-5-(3,4-dimethoxyphenyl)-2-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C31H26N4O10S/c1-5-44-30(37)27-17(2)32-31-33(28(27)19-10-12-24(42-3)25(14-19)43-4)29(36)26(46-31)15-18-8-6-7-9-22(18)45-23-13-11-20(34(38)39)16-21(23)35(40)41/h6-16,28H,5H2,1-4H3/b26-15-/t28-/m0/s1
• InChIKey: CDKXRBSSAJPMIG-ZJTZAHLKSA-N
• XLogP: 4.42
• TPSA: 174.63 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.63
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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)-5-(3,4-dimethoxyphenyl)-2-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-5-(3,4-dimethoxyphenyl)-2-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124599237) is ethyl (2Z,5S)-5-(3,4-dimethoxyphenyl)-2-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-5-(3,4-dimethoxyphenyl)-2-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(OC)c(OC)c1.

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

The InChIKey is CDKXRBSSAJPMIG-ZJTZAHLKSA-N. The full InChI is InChI=1S/C31H26N4O10S/c1-5-44-30(37)27-17(2)32-31-33(28(27)19-10-12-24(42-3)25(14-19)43-4)29(36)26(46-31)15-18-8-6-7-9-22(18)45-23-13-11-20(34(38)39)16-21(23)35(40)41/h6-16,28H,5H2,1-4H3/b26-15-/t28-/m0/s1.

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

ethyl (2Z,5S)-5-(3,4-dimethoxyphenyl)-2-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 646.63 g/mol, XLogP of 4.42, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(3,4-dimethoxyphenyl)-2-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124599237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).