2-methoxyethyl 2-[[4-(diethylamino)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H36N4O6S — CID 4031954

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

2-methoxyethyl 2-[[4-(diethylamino)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4031954) has the molecular formula C31H36N4O6S and a molecular weight of 592.72 g/mol. Its IUPAC name is 2-methoxyethyl 2-[[4-(diethylamino)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 2-[[4-(diethylamino)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4031954
• Molecular Formula: C31H36N4O6S
• Molecular Weight: 592.72 g/mol
• Exact Mass: 592.24
• IUPAC Name: 2-methoxyethyl 2-[[4-(diethylamino)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCN(CC)c1ccc(C=c2sc3n(c2=O)C(c2ccc(C(C)C)cc2)C(C(=O)OCCOC)=C(C)N=3)cc1[N+](=O)[O-]
• InChI: InChI=1S/C31H36N4O6S/c1-7-33(8-2)24-14-9-21(17-25(24)35(38)39)18-26-29(36)34-28(23-12-10-22(11-13-23)19(3)4)27(20(5)32-31(34)42-26)30(37)41-16-15-40-6/h9-14,17-19,28H,7-8,15-16H2,1-6H3
• InChIKey: WAKADSSHWZARPQ-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 116.27 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.72
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 2-[[4-(diethylamino)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 2-[[4-(diethylamino)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4031954) is 2-methoxyethyl 2-[[4-(diethylamino)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 2-[[4-(diethylamino)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCN(CC)c1ccc(C=c2sc3n(c2=O)C(c2ccc(C(C)C)cc2)C(C(=O)OCCOC)=C(C)N=3)cc1[N+](=O)[O-].

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

The InChIKey is WAKADSSHWZARPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O6S/c1-7-33(8-2)24-14-9-21(17-25(24)35(38)39)18-26-29(36)34-28(23-12-10-22(11-13-23)19(3)4)27(20(5)32-31(34)42-26)30(37)41-16-15-40-6/h9-14,17-19,28H,7-8,15-16H2,1-6H3.

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

2-methoxyethyl 2-[[4-(diethylamino)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 592.72 g/mol, XLogP of 4.30, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 2-[[4-(diethylamino)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4031954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).