(2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C28H22N4O5S — CID 126091693

About (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126091693) has the molecular formula C28H22N4O5S and a molecular weight of 526.57 g/mol. Its IUPAC name is (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126091693
• Molecular Formula: C28H22N4O5S
• Molecular Weight: 526.57 g/mol
• Exact Mass: 526.13
• IUPAC Name: (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1
• InChI: InChI=1S/C28H22N4O5S/c1-17-24(26(33)30-20-8-4-3-5-9-20)25(19-11-13-22(37-2)14-12-19)31-27(34)23(38-28(31)29-17)16-18-7-6-10-21(15-18)32(35)36/h3-16,25H,1-2H3,(H,30,33)/b23-16+/t25-/m1/s1
• InChIKey: SBZWGTYNWGNSDS-OWXSRONMSA-N
• XLogP: 3.79
• TPSA: 115.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.57
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126091693) is (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1.

What is the InChIKey of (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is SBZWGTYNWGNSDS-OWXSRONMSA-N. The full InChI is InChI=1S/C28H22N4O5S/c1-17-24(26(33)30-20-8-4-3-5-9-20)25(19-11-13-22(37-2)14-12-19)31-27(34)23(38-28(31)29-17)16-18-7-6-10-21(15-18)32(35)36/h3-16,25H,1-2H3,(H,30,33)/b23-16+/t25-/m1/s1.

What are the key properties of (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 526.57 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126091693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).