N-[2-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

C23H19FN6O3S2 — CID 146501309

About N-[2-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

N-[2-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 146501309) has the molecular formula C23H19FN6O3S2 and a molecular weight of 510.58 g/mol. Its IUPAC name is N-[2-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
• PubChem CID: 146501309
• Molecular Formula: C23H19FN6O3S2
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.09
• IUPAC Name: N-[2-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
• SMILES: O=S(=O)(NCCNc1nccc(-c2c(-c3ccc(F)c(O)c3)nc3sccn23)n1)c1ccccc1
• InChI: InChI=1S/C23H19FN6O3S2/c24-17-7-6-15(14-19(17)31)20-21(30-12-13-34-23(30)29-20)18-8-9-25-22(28-18)26-10-11-27-35(32,33)16-4-2-1-3-5-16/h1-9,12-14,27,31H,10-11H2,(H,25,26,28)
• InChIKey: RFIIVFDMNZGLQE-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 121.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

The IUPAC name of N-[2-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 146501309) is N-[2-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

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

The canonical SMILES for N-[2-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is O=S(=O)(NCCNc1nccc(-c2c(-c3ccc(F)c(O)c3)nc3sccn23)n1)c1ccccc1.

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

The InChIKey is RFIIVFDMNZGLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O3S2/c24-17-7-6-15(14-19(17)31)20-21(30-12-13-34-23(30)29-20)18-8-9-25-22(28-18)26-10-11-27-35(32,33)16-4-2-1-3-5-16/h1-9,12-14,27,31H,10-11H2,(H,25,26,28).

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

N-[2-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 510.58 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 146501309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).