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

C34H27N3O6S — CID 126049661

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

methyl (2E,5S)-7-ethyl-2-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126049661) has the molecular formula C34H27N3O6S and a molecular weight of 605.67 g/mol. Its IUPAC name is methyl (2E,5S)-7-ethyl-2-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5S)-7-ethyl-2-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126049661
• Molecular Formula: C34H27N3O6S
• Molecular Weight: 605.67 g/mol
• Exact Mass: 605.16
• IUPAC Name: methyl (2E,5S)-7-ethyl-2-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3c(OCc4ccc([N+](=O)[O-])cc4)ccc4ccccc34)c2=O)=N1
• InChI: InChI=1S/C34H27N3O6S/c1-3-27-30(33(39)42-2)31(23-10-5-4-6-11-23)36-32(38)29(44-34(36)35-27)19-26-25-12-8-7-9-22(25)15-18-28(26)43-20-21-13-16-24(17-14-21)37(40)41/h4-19,31H,3,20H2,1-2H3/b29-19+/t31-/m0/s1
• InChIKey: DJZKZYOWBUWVEA-OGMUYLFESA-N
• XLogP: 5.44
• TPSA: 113.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.67
LogP ≤ 5	5.44
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 methyl (2E,5S)-7-ethyl-2-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2E,5S)-7-ethyl-2-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126049661) is methyl (2E,5S)-7-ethyl-2-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2E,5S)-7-ethyl-2-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3c(OCc4ccc([N+](=O)[O-])cc4)ccc4ccccc34)c2=O)=N1.

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

The InChIKey is DJZKZYOWBUWVEA-OGMUYLFESA-N. The full InChI is InChI=1S/C34H27N3O6S/c1-3-27-30(33(39)42-2)31(23-10-5-4-6-11-23)36-32(38)29(44-34(36)35-27)19-26-25-12-8-7-9-22(25)15-18-28(26)43-20-21-13-16-24(17-14-21)37(40)41/h4-19,31H,3,20H2,1-2H3/b29-19+/t31-/m0/s1.

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

methyl (2E,5S)-7-ethyl-2-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 605.67 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5S)-7-ethyl-2-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126049661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).