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

C31H26ClN3O7S — CID 129441916

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

ethyl (5S)-5-(4-chlorophenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129441916) has the molecular formula C31H26ClN3O7S and a molecular weight of 620.08 g/mol. Its IUPAC name is ethyl (5S)-5-(4-chlorophenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(4-chlorophenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129441916
• Molecular Formula: C31H26ClN3O7S
• Molecular Weight: 620.08 g/mol
• Exact Mass: 619.12
• IUPAC Name: ethyl (5S)-5-(4-chlorophenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(OC)c(OCc4ccccc4)cc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C31H26ClN3O7S/c1-4-41-30(37)27-18(2)33-31-34(28(27)20-10-12-22(32)13-11-20)29(36)26(43-31)15-21-14-24(40-3)25(16-23(21)35(38)39)42-17-19-8-6-5-7-9-19/h5-16,28H,4,17H2,1-3H3/t28-/m0/s1
• InChIKey: COXQQRGMEDSJFB-NDEPHWFRSA-N
• XLogP: 4.95
• TPSA: 122.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.08
LogP ≤ 5	4.95
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 (5S)-5-(4-chlorophenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-5-(4-chlorophenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129441916) is ethyl (5S)-5-(4-chlorophenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-(4-chlorophenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(OC)c(OCc4ccccc4)cc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is COXQQRGMEDSJFB-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H26ClN3O7S/c1-4-41-30(37)27-18(2)33-31-34(28(27)20-10-12-22(32)13-11-20)29(36)26(43-31)15-21-14-24(40-3)25(16-23(21)35(38)39)42-17-19-8-6-5-7-9-19/h5-16,28H,4,17H2,1-3H3/t28-/m0/s1.

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

ethyl (5S)-5-(4-chlorophenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 620.08 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(4-chlorophenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129441916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).