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

C35H26N4O8S2 — CID 126009859

About ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126009859) has the molecular formula C35H26N4O8S2 and a molecular weight of 694.75 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126009859
• Molecular Formula: C35H26N4O8S2
• Molecular Weight: 694.75 g/mol
• Exact Mass: 694.12
• IUPAC Name: ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C35H26N4O8S2/c1-3-46-34(41)30-31(22-7-5-4-6-8-22)36-35-37(32(30)23-11-16-26(48-2)17-12-23)33(40)29(49-35)19-21-9-14-25(15-10-21)47-28-18-13-24(38(42)43)20-27(28)39(44)45/h4-20,32H,3H2,1-2H3/b29-19-/t32-/m1/s1
• InChIKey: YVQDXIXWKFQYOU-KMCFWPMWSA-N
• XLogP: 6.27
• TPSA: 156.17 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.75
LogP ≤ 5	6.27
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,5R)-2-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126009859) is ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1.

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

The InChIKey is YVQDXIXWKFQYOU-KMCFWPMWSA-N. The full InChI is InChI=1S/C35H26N4O8S2/c1-3-46-34(41)30-31(22-7-5-4-6-8-22)36-35-37(32(30)23-11-16-26(48-2)17-12-23)33(40)29(49-35)19-21-9-14-25(15-10-21)47-28-18-13-24(38(42)43)20-27(28)39(44)45/h4-20,32H,3H2,1-2H3/b29-19-/t32-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 694.75 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126009859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).