(2,6-dimethoxypyrimidin-4-yl)-[4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylazanide

C21H17N6O6S2- — CID 2201734

About (2,6-dimethoxypyrimidin-4-yl)-[4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylazanide

(2,6-dimethoxypyrimidin-4-yl)-[4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylazanide (PubChem CID 2201734) has the molecular formula C21H17N6O6S2- and a molecular weight of 513.54 g/mol. Its IUPAC name is (2,6-dimethoxypyrimidin-4-yl)-[4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylazanide.

Molecular Properties

• Compound Name: (2,6-dimethoxypyrimidin-4-yl)-[4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylazanide
• PubChem CID: 2201734
• Molecular Formula: C21H17N6O6S2-
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.07
• IUPAC Name: (2,6-dimethoxypyrimidin-4-yl)-[4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylazanide
• SMILES: COc1cc([N-]S(=O)(=O)c2ccc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)cc2)nc(OC)n1
• InChI: InChI=1S/C21H17N6O6S2/c1-32-19-11-18(24-20(25-19)33-2)26-35(30,31)16-8-6-14(7-9-16)22-21-23-17(12-34-21)13-4-3-5-15(10-13)27(28)29/h3-12H,1-2H3,(H-,22,23,24,25,26)/q-1
• InChIKey: OYQFMOLPIJBVEN-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 160.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxypyrimidin-4-yl)-[4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylazanide?

The IUPAC name of (2,6-dimethoxypyrimidin-4-yl)-[4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylazanide (CID 2201734) is (2,6-dimethoxypyrimidin-4-yl)-[4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylazanide.

What is the SMILES notation for (2,6-dimethoxypyrimidin-4-yl)-[4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylazanide?

The canonical SMILES for (2,6-dimethoxypyrimidin-4-yl)-[4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylazanide is COc1cc([N-]S(=O)(=O)c2ccc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)cc2)nc(OC)n1.

What is the InChIKey of (2,6-dimethoxypyrimidin-4-yl)-[4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylazanide?

The InChIKey is OYQFMOLPIJBVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N6O6S2/c1-32-19-11-18(24-20(25-19)33-2)26-35(30,31)16-8-6-14(7-9-16)22-21-23-17(12-34-21)13-4-3-5-15(10-13)27(28)29/h3-12H,1-2H3,(H-,22,23,24,25,26)/q-1.

What are the key properties of (2,6-dimethoxypyrimidin-4-yl)-[4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylazanide?

(2,6-dimethoxypyrimidin-4-yl)-[4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylazanide has a molecular weight of 513.54 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethoxypyrimidin-4-yl)-[4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylazanide is sourced from PubChem (CID 2201734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).