ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H26N4O8S — CID 126148846

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

ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126148846) has the molecular formula C31H26N4O8S and a molecular weight of 614.64 g/mol. Its IUPAC name is ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126148846
• Molecular Formula: C31H26N4O8S
• Molecular Weight: 614.64 g/mol
• Exact Mass: 614.15
• IUPAC Name: ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C31H26N4O8S/c1-4-42-30(37)27-19(3)32-31-33(28(27)22-11-8-18(2)25(16-22)35(40)41)29(36)26(44-31)15-21-6-5-7-24(14-21)43-17-20-9-12-23(13-10-20)34(38)39/h5-16,28H,4,17H2,1-3H3/b26-15+/t28-/m0/s1
• InChIKey: DNOBTOFSBQGRSW-PIXWUVMMSA-N
• XLogP: 4.50
• TPSA: 156.17 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.64
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126148846) is ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1.

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

The InChIKey is DNOBTOFSBQGRSW-PIXWUVMMSA-N. The full InChI is InChI=1S/C31H26N4O8S/c1-4-42-30(37)27-19(3)32-31-33(28(27)22-11-8-18(2)25(16-22)35(40)41)29(36)26(44-31)15-21-6-5-7-24(14-21)43-17-20-9-12-23(13-10-20)34(38)39/h5-16,28H,4,17H2,1-3H3/b26-15+/t28-/m0/s1.

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

ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 614.64 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126148846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).