N-[3-[[4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide

C25H20F3N7O4S2 — CID 165368150

About N-[3-[[4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide

N-[3-[[4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 165368150) has the molecular formula C25H20F3N7O4S2 and a molecular weight of 603.61 g/mol. Its IUPAC name is N-[3-[[4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 165368150
• Molecular Formula: C25H20F3N7O4S2
• Molecular Weight: 603.61 g/mol
• Exact Mass: 603.10
• IUPAC Name: N-[3-[[4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide
• SMILES: O=[N+]([O-])c1cccc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)n2)c1
• InChI: InChI=1S/C25H20F3N7O4S2/c26-25(27,28)17-5-7-19(8-6-17)41(38,39)31-11-2-10-29-23-30-12-9-20(32-23)22-21(33-24-34(22)13-14-40-24)16-3-1-4-18(15-16)35(36)37/h1,3-9,12-15,31H,2,10-11H2,(H,29,30,32)
• InChIKey: WLXWJPJHMQQSCS-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 144.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.61
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[3-[[4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[3-[[4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide (CID 165368150) is N-[3-[[4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[3-[[4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[3-[[4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide is O=[N+]([O-])c1cccc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)n2)c1.

What is the InChIKey of N-[3-[[4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide?

The InChIKey is WLXWJPJHMQQSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N7O4S2/c26-25(27,28)17-5-7-19(8-6-17)41(38,39)31-11-2-10-29-23-30-12-9-20(32-23)22-21(33-24-34(22)13-14-40-24)16-3-1-4-18(15-16)35(36)37/h1,3-9,12-15,31H,2,10-11H2,(H,29,30,32).

What are the key properties of N-[3-[[4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide?

N-[3-[[4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 603.61 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 165368150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).