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

C26H24N4O6S — CID 3331288

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

methyl 7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3331288) has the molecular formula C26H24N4O6S and a molecular weight of 520.57 g/mol. Its IUPAC name is methyl 7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3331288
• Molecular Formula: C26H24N4O6S
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.14
• IUPAC Name: methyl 7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CCOCC3)c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C26H24N4O6S/c1-16-22(25(32)35-2)23(17-6-4-3-5-7-17)29-24(31)21(37-26(29)27-16)15-18-14-19(30(33)34)8-9-20(18)28-10-12-36-13-11-28/h3-9,14-15,23H,10-13H2,1-2H3
• InChIKey: IZSILPWHXLYJBS-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 116.27 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3331288) is methyl 7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CCOCC3)c(=O)n2C1c1ccccc1.

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

The InChIKey is IZSILPWHXLYJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O6S/c1-16-22(25(32)35-2)23(17-6-4-3-5-7-17)29-24(31)21(37-26(29)27-16)15-18-14-19(30(33)34)8-9-20(18)28-10-12-36-13-11-28/h3-9,14-15,23H,10-13H2,1-2H3.

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

methyl 7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 520.57 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3331288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).