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

C24H21N3O7S — CID 5346474

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

methyl (2Z)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5346474) has the molecular formula C24H21N3O7S and a molecular weight of 495.51 g/mol. Its IUPAC name is methyl (2Z)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5346474
• Molecular Formula: C24H21N3O7S
• Molecular Weight: 495.51 g/mol
• Exact Mass: 495.11
• IUPAC Name: methyl (2Z)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C24H21N3O7S/c1-13-20(23(29)34-4)21(14-8-6-5-7-9-14)26-22(28)19(35-24(26)25-13)11-15-10-17(32-2)18(33-3)12-16(15)27(30)31/h5-12,21H,1-4H3/b19-11-
• InChIKey: VYFYOZNAZGEHIH-ODLFYWEKSA-N
• XLogP: 2.33
• TPSA: 122.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.51
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of methyl (2Z)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5346474) is methyl (2Z)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2Z)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2C1c1ccccc1.

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

The InChIKey is VYFYOZNAZGEHIH-ODLFYWEKSA-N. The full InChI is InChI=1S/C24H21N3O7S/c1-13-20(23(29)34-4)21(14-8-6-5-7-9-14)26-22(28)19(35-24(26)25-13)11-15-10-17(32-2)18(33-3)12-16(15)27(30)31/h5-12,21H,1-4H3/b19-11-.

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

methyl (2Z)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 495.51 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5346474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).