methyl 5-(4-chloro-3-nitrophenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H15ClN4O9S — CID 23739692

About methyl 5-(4-chloro-3-nitrophenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 5-(4-chloro-3-nitrophenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 23739692) has the molecular formula C23H15ClN4O9S and a molecular weight of 558.91 g/mol. Its IUPAC name is methyl 5-(4-chloro-3-nitrophenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(4-chloro-3-nitrophenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 23739692
• Molecular Formula: C23H15ClN4O9S
• Molecular Weight: 558.91 g/mol
• Exact Mass: 558.02
• IUPAC Name: methyl 5-(4-chloro-3-nitrophenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2sc(=Cc3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2C1c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H15ClN4O9S/c1-10-19(22(30)35-2)20(11-3-4-13(24)15(5-11)28(33)34)26-21(29)18(38-23(26)25-10)7-12-6-16-17(37-9-36-16)8-14(12)27(31)32/h3-8,20H,9H2,1-2H3
• InChIKey: VPRNMTUWFMXILF-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 165.40 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.91
LogP ≤ 5	2.61
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 5-(4-chloro-3-nitrophenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 5-(4-chloro-3-nitrophenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 23739692) is methyl 5-(4-chloro-3-nitrophenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 5-(4-chloro-3-nitrophenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 5-(4-chloro-3-nitrophenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2C1c1ccc(Cl)c([N+](=O)[O-])c1.

What is the InChIKey of methyl 5-(4-chloro-3-nitrophenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VPRNMTUWFMXILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN4O9S/c1-10-19(22(30)35-2)20(11-3-4-13(24)15(5-11)28(33)34)26-21(29)18(38-23(26)25-10)7-12-6-16-17(37-9-36-16)8-14(12)27(31)32/h3-8,20H,9H2,1-2H3.

What are the key properties of methyl 5-(4-chloro-3-nitrophenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl 5-(4-chloro-3-nitrophenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 558.91 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(4-chloro-3-nitrophenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 23739692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).