ethyl (2E,5R)-7-methyl-2-[[1-[(2-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H26N4O5S — CID 98094205

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

ethyl (2E,5R)-7-methyl-2-[[1-[(2-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98094205) has the molecular formula C32H26N4O5S and a molecular weight of 578.65 g/mol. Its IUPAC name is ethyl (2E,5R)-7-methyl-2-[[1-[(2-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-7-methyl-2-[[1-[(2-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98094205
• Molecular Formula: C32H26N4O5S
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.16
• IUPAC Name: ethyl (2E,5R)-7-methyl-2-[[1-[(2-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4[N+](=O)[O-])c4ccccc34)c(=O)n2[C@@H]1c1ccccc1
• InChI: InChI=1S/C32H26N4O5S/c1-3-41-31(38)28-20(2)33-32-35(29(28)21-11-5-4-6-12-21)30(37)27(42-32)17-23-19-34(26-16-10-8-14-24(23)26)18-22-13-7-9-15-25(22)36(39)40/h4-17,19,29H,3,18H2,1-2H3/b27-17+/t29-/m1/s1
• InChIKey: GUXQJHYTOHFMQF-NULZLWRNSA-N
• XLogP: 4.71
• TPSA: 108.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	4.71
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 ethyl (2E,5R)-7-methyl-2-[[1-[(2-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-7-methyl-2-[[1-[(2-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98094205) is ethyl (2E,5R)-7-methyl-2-[[1-[(2-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-7-methyl-2-[[1-[(2-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4[N+](=O)[O-])c4ccccc34)c(=O)n2[C@@H]1c1ccccc1.

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

The InChIKey is GUXQJHYTOHFMQF-NULZLWRNSA-N. The full InChI is InChI=1S/C32H26N4O5S/c1-3-41-31(38)28-20(2)33-32-35(29(28)21-11-5-4-6-12-21)30(37)27(42-32)17-23-19-34(26-16-10-8-14-24(23)26)18-22-13-7-9-15-25(22)36(39)40/h4-17,19,29H,3,18H2,1-2H3/b27-17+/t29-/m1/s1.

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

ethyl (2E,5R)-7-methyl-2-[[1-[(2-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 578.65 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-7-methyl-2-[[1-[(2-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98094205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).