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

C29H22N4O9S — CID 5115865

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

methyl 2-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5115865) has the molecular formula C29H22N4O9S and a molecular weight of 602.58 g/mol. Its IUPAC name is methyl 2-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5115865
• Molecular Formula: C29H22N4O9S
• Molecular Weight: 602.58 g/mol
• Exact Mass: 602.11
• IUPAC Name: methyl 2-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2sc(=Cc3cccc(OC)c3Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C29H22N4O9S/c1-16-24(28(35)41-3)25(17-8-5-4-6-9-17)31-27(34)23(43-29(31)30-16)14-18-10-7-11-22(40-2)26(18)42-21-13-12-19(32(36)37)15-20(21)33(38)39/h4-15,25H,1-3H3
• InChIKey: ICCUNZLXSBJRTE-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 165.40 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.58
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of methyl 2-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5115865) is methyl 2-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 2-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3cccc(OC)c3Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(=O)n2C1c1ccccc1.

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

The InChIKey is ICCUNZLXSBJRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O9S/c1-16-24(28(35)41-3)25(17-8-5-4-6-9-17)31-27(34)23(43-29(31)30-16)14-18-10-7-11-22(40-2)26(18)42-21-13-12-19(32(36)37)15-20(21)33(38)39/h4-15,25H,1-3H3.

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

methyl 2-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 602.58 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5115865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).