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

C34H26N4O9S — CID 124599950

About ethyl (2Z,5S)-2-[[3-(2,4-dinitrophenoxy)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-(2,4-dinitrophenoxy)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124599950) has the molecular formula C34H26N4O9S and a molecular weight of 666.67 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[3-(2,4-dinitrophenoxy)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-(2,4-dinitrophenoxy)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124599950
• Molecular Formula: C34H26N4O9S
• Molecular Weight: 666.67 g/mol
• Exact Mass: 666.14
• IUPAC Name: ethyl (2Z,5S)-2-[[3-(2,4-dinitrophenoxy)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\c3cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C34H26N4O9S/c1-4-46-33(40)29-19(2)35-34-36(31(29)30-24-11-6-5-9-21(24)12-14-27(30)45-3)32(39)28(48-34)17-20-8-7-10-23(16-20)47-26-15-13-22(37(41)42)18-25(26)38(43)44/h5-18,31H,4H2,1-3H3/b28-17-/t31-/m1/s1
• InChIKey: DMWBLBLMQXLLLG-MXLMUYMQSA-N
• XLogP: 5.57
• TPSA: 165.40 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.67
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-(2,4-dinitrophenoxy)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-(2,4-dinitrophenoxy)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124599950) is ethyl (2Z,5S)-2-[[3-(2,4-dinitrophenoxy)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-(2,4-dinitrophenoxy)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-(2,4-dinitrophenoxy)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\c3cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12.

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

The InChIKey is DMWBLBLMQXLLLG-MXLMUYMQSA-N. The full InChI is InChI=1S/C34H26N4O9S/c1-4-46-33(40)29-19(2)35-34-36(31(29)30-24-11-6-5-9-21(24)12-14-27(30)45-3)32(39)28(48-34)17-20-8-7-10-23(16-20)47-26-15-13-22(37(41)42)18-25(26)38(43)44/h5-18,31H,4H2,1-3H3/b28-17-/t31-/m1/s1.

What are the key properties of ethyl (2Z,5S)-2-[[3-(2,4-dinitrophenoxy)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-(2,4-dinitrophenoxy)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 666.67 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[3-(2,4-dinitrophenoxy)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 124599950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).