(2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C33H26N6O6S2 — CID 126102522

About (2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126102522) has the molecular formula C33H26N6O6S2 and a molecular weight of 666.74 g/mol. Its IUPAC name is (2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126102522
• Molecular Formula: C33H26N6O6S2
• Molecular Weight: 666.74 g/mol
• Exact Mass: 666.14
• IUPAC Name: (2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)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/c4ccc(Sc5ncccn5)c([N+](=O)[O-])c4)c(=O)n32)c(OC)c1
• InChI: InChI=1S/C33H26N6O6S2/c1-19-28(30(40)37-21-8-5-4-6-9-21)29(23-12-11-22(44-2)18-25(23)45-3)38-31(41)27(47-33(38)36-19)17-20-10-13-26(24(16-20)39(42)43)46-32-34-14-7-15-35-32/h4-18,29H,1-3H3,(H,37,40)/b27-17+/t29-/m0/s1
• InChIKey: JCKSSYSUKGFXND-HRIDGTDGSA-N
• XLogP: 4.74
• TPSA: 150.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.74
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
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 (2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126102522) is (2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)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/c4ccc(Sc5ncccn5)c([N+](=O)[O-])c4)c(=O)n32)c(OC)c1.

What is the InChIKey of (2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is JCKSSYSUKGFXND-HRIDGTDGSA-N. The full InChI is InChI=1S/C33H26N6O6S2/c1-19-28(30(40)37-21-8-5-4-6-9-21)29(23-12-11-22(44-2)18-25(23)45-3)38-31(41)27(47-33(38)36-19)17-20-10-13-26(24(16-20)39(42)43)46-32-34-14-7-15-35-32/h4-18,29H,1-3H3,(H,37,40)/b27-17+/t29-/m0/s1.

What are the key properties of (2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 666.74 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126102522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).