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

C25H22ClN3O7S — CID 2258966

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

ethyl (2Z,5S)-5-(2-chlorophenyl)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2258966) has the molecular formula C25H22ClN3O7S and a molecular weight of 543.99 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(2-chlorophenyl)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(2-chlorophenyl)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2258966
• Molecular Formula: C25H22ClN3O7S
• Molecular Weight: 543.99 g/mol
• Exact Mass: 543.09
• IUPAC Name: ethyl (2Z,5S)-5-(2-chlorophenyl)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccccc1Cl
• InChI: InChI=1S/C25H22ClN3O7S/c1-5-36-24(31)21-13(2)27-25-28(22(21)15-8-6-7-9-16(15)26)23(30)20(37-25)11-14-10-18(34-3)19(35-4)12-17(14)29(32)33/h6-12,22H,5H2,1-4H3/b20-11-/t22-/m1/s1
• InChIKey: XQFPKUGUKDIFTI-VMOHIOPYSA-N
• XLogP: 3.38
• TPSA: 122.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.99
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of ethyl (2Z,5S)-5-(2-chlorophenyl)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2258966) is ethyl (2Z,5S)-5-(2-chlorophenyl)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-5-(2-chlorophenyl)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccccc1Cl.

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

The InChIKey is XQFPKUGUKDIFTI-VMOHIOPYSA-N. The full InChI is InChI=1S/C25H22ClN3O7S/c1-5-36-24(31)21-13(2)27-25-28(22(21)15-8-6-7-9-16(15)26)23(30)20(37-25)11-14-10-18(34-3)19(35-4)12-17(14)29(32)33/h6-12,22H,5H2,1-4H3/b20-11-/t22-/m1/s1.

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

ethyl (2Z,5S)-5-(2-chlorophenyl)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 543.99 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(2-chlorophenyl)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2258966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).