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

C34H31N5O7S — CID 4149695

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

ethyl 5-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4149695) has the molecular formula C34H31N5O7S and a molecular weight of 653.72 g/mol. Its IUPAC name is ethyl 5-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4149695
• Molecular Formula: C34H31N5O7S
• Molecular Weight: 653.72 g/mol
• Exact Mass: 653.19
• IUPAC Name: ethyl 5-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2C1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H31N5O7S/c1-3-44-33(41)29-30(21-7-5-4-6-8-21)35-34-38(31(29)22-9-12-26-27(18-22)46-20-45-26)32(40)28(47-34)19-23-17-24(39(42)43)10-11-25(23)37-15-13-36(2)14-16-37/h4-12,17-19,31H,3,13-16,20H2,1-2H3
• InChIKey: GZDRWEXOWGLHGV-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 128.74 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.72
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 ethyl 5-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4149695) is ethyl 5-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2C1c1ccc2c(c1)OCO2.

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

The InChIKey is GZDRWEXOWGLHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O7S/c1-3-44-33(41)29-30(21-7-5-4-6-8-21)35-34-38(31(29)22-9-12-26-27(18-22)46-20-45-26)32(40)28(47-34)19-23-17-24(39(42)43)10-11-25(23)37-15-13-36(2)14-16-37/h4-12,17-19,31H,3,13-16,20H2,1-2H3.

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

ethyl 5-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 653.72 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4149695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).