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

C23H19N3O6S — CID 10552130

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

methyl (2Z)-2-[(4-methoxyphenyl)methylidene]-7-methyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 10552130) has the molecular formula C23H19N3O6S and a molecular weight of 465.49 g/mol. Its IUPAC name is methyl (2Z)-2-[(4-methoxyphenyl)methylidene]-7-methyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z)-2-[(4-methoxyphenyl)methylidene]-7-methyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 10552130
• Molecular Formula: C23H19N3O6S
• Molecular Weight: 465.49 g/mol
• Exact Mass: 465.10
• IUPAC Name: methyl (2Z)-2-[(4-methoxyphenyl)methylidene]-7-methyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2C1c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C23H19N3O6S/c1-13-19(22(28)32-3)20(16-6-4-5-7-17(16)26(29)30)25-21(27)18(33-23(25)24-13)12-14-8-10-15(31-2)11-9-14/h4-12,20H,1-3H3/b18-12-
• InChIKey: UDRKGZQMKBRFGG-PDGQHHTCSA-N
• XLogP: 2.33
• TPSA: 113.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.49
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of methyl (2Z)-2-[(4-methoxyphenyl)methylidene]-7-methyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 10552130) is methyl (2Z)-2-[(4-methoxyphenyl)methylidene]-7-methyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2Z)-2-[(4-methoxyphenyl)methylidene]-7-methyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2C1c1ccccc1[N+](=O)[O-].

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

The InChIKey is UDRKGZQMKBRFGG-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H19N3O6S/c1-13-19(22(28)32-3)20(16-6-4-5-7-17(16)26(29)30)25-21(27)18(33-23(25)24-13)12-14-8-10-15(31-2)11-9-14/h4-12,20H,1-3H3/b18-12-.

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

methyl (2Z)-2-[(4-methoxyphenyl)methylidene]-7-methyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 465.49 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-2-[(4-methoxyphenyl)methylidene]-7-methyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 10552130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).