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

C28H27ClN4O7S — CID 4539182

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

2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4539182) has the molecular formula C28H27ClN4O7S and a molecular weight of 599.07 g/mol. Its IUPAC name is 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4539182
• Molecular Formula: C28H27ClN4O7S
• Molecular Weight: 599.07 g/mol
• Exact Mass: 598.13
• IUPAC Name: 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c(=O)n2C1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H27ClN4O7S/c1-17-24(27(35)40-14-13-38-2)25(19-4-6-20(29)7-5-19)32-26(34)23(41-28(32)30-17)16-18-3-8-21(22(15-18)33(36)37)31-9-11-39-12-10-31/h3-8,15-16,25H,9-14H2,1-2H3
• InChIKey: BXLYWHQVDNJPDD-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 125.50 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.07
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4539182) is 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c(=O)n2C1c1ccc(Cl)cc1.

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

The InChIKey is BXLYWHQVDNJPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O7S/c1-17-24(27(35)40-14-13-38-2)25(19-4-6-20(29)7-5-19)32-26(34)23(41-28(32)30-17)16-18-3-8-21(22(15-18)33(36)37)31-9-11-39-12-10-31/h3-8,15-16,25H,9-14H2,1-2H3.

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

2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 599.07 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4539182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).