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

C37H33N3O8S — CID 124599973

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

ethyl (2Z,5S)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124599973) has the molecular formula C37H33N3O8S and a molecular weight of 679.75 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124599973
• Molecular Formula: C37H33N3O8S
• Molecular Weight: 679.75 g/mol
• Exact Mass: 679.20
• IUPAC Name: ethyl (2Z,5S)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OCC)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C37H33N3O8S/c1-5-46-30-19-24(13-17-28(30)48-21-23-11-15-26(16-12-23)40(43)44)20-31-35(41)39-34(32(36(42)47-6-2)22(3)38-37(39)49-31)33-27-10-8-7-9-25(27)14-18-29(33)45-4/h7-20,34H,5-6,21H2,1-4H3/b31-20-/t34-/m1/s1
• InChIKey: UBOCLPJCHJHVJE-JBVGNYNVSA-N
• XLogP: 5.85
• TPSA: 131.49 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.75
LogP ≤ 5	5.85
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 (2Z,5S)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124599973) is ethyl (2Z,5S)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OCC)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12.

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

The InChIKey is UBOCLPJCHJHVJE-JBVGNYNVSA-N. The full InChI is InChI=1S/C37H33N3O8S/c1-5-46-30-19-24(13-17-28(30)48-21-23-11-15-26(16-12-23)40(43)44)20-31-35(41)39-34(32(36(42)47-6-2)22(3)38-37(39)49-31)33-27-10-8-7-9-25(27)14-18-29(33)45-4/h7-20,34H,5-6,21H2,1-4H3/b31-20-/t34-/m1/s1.

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

ethyl (2Z,5S)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 679.75 g/mol, XLogP of 5.85, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124599973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).