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

C36H27N3O8S — CID 126006026

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

ethyl (2Z,5R)-5-(3-methoxyphenyl)-2-[[4-(3-nitrobenzoyl)oxyphenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126006026) has the molecular formula C36H27N3O8S and a molecular weight of 661.69 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(3-methoxyphenyl)-2-[[4-(3-nitrobenzoyl)oxyphenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(3-methoxyphenyl)-2-[[4-(3-nitrobenzoyl)oxyphenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126006026
• Molecular Formula: C36H27N3O8S
• Molecular Weight: 661.69 g/mol
• Exact Mass: 661.15
• IUPAC Name: ethyl (2Z,5R)-5-(3-methoxyphenyl)-2-[[4-(3-nitrobenzoyl)oxyphenyl]methylidene]-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(OC(=O)c4cccc([N+](=O)[O-])c4)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1
• InChI: InChI=1S/C36H27N3O8S/c1-3-46-35(42)30-31(23-9-5-4-6-10-23)37-36-38(32(30)24-11-8-14-28(21-24)45-2)33(40)29(48-36)19-22-15-17-27(18-16-22)47-34(41)25-12-7-13-26(20-25)39(43)44/h4-21,32H,3H2,1-2H3/b29-19-/t32-/m1/s1
• InChIKey: KVQMNTZSKWLFLP-KMCFWPMWSA-N
• XLogP: 5.07
• TPSA: 139.33 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.69
LogP ≤ 5	5.07
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(3-methoxyphenyl)-2-[[4-(3-nitrobenzoyl)oxyphenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(3-methoxyphenyl)-2-[[4-(3-nitrobenzoyl)oxyphenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126006026) is ethyl (2Z,5R)-5-(3-methoxyphenyl)-2-[[4-(3-nitrobenzoyl)oxyphenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-5-(3-methoxyphenyl)-2-[[4-(3-nitrobenzoyl)oxyphenyl]methylidene]-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(OC(=O)c4cccc([N+](=O)[O-])c4)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1.

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

The InChIKey is KVQMNTZSKWLFLP-KMCFWPMWSA-N. The full InChI is InChI=1S/C36H27N3O8S/c1-3-46-35(42)30-31(23-9-5-4-6-10-23)37-36-38(32(30)24-11-8-14-28(21-24)45-2)33(40)29(48-36)19-22-15-17-27(18-16-22)47-34(41)25-12-7-13-26(20-25)39(43)44/h4-21,32H,3H2,1-2H3/b29-19-/t32-/m1/s1.

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

ethyl (2Z,5R)-5-(3-methoxyphenyl)-2-[[4-(3-nitrobenzoyl)oxyphenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 661.69 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(3-methoxyphenyl)-2-[[4-(3-nitrobenzoyl)oxyphenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126006026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).