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

C23H18F2N6O3S2 — CID 146501314

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

4-fluoro-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 146501314) has the molecular formula C23H18F2N6O3S2 and a molecular weight of 528.57 g/mol. Its IUPAC name is 4-fluoro-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: 4-fluoro-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: 146501314
• Molecular Formula: C23H18F2N6O3S2
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.08
• IUPAC Name: 4-fluoro-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)c1ccc(F)cc1
• InChI: InChI=1S/C23H18F2N6O3S2/c24-15-2-4-16(5-3-15)36(33,34)28-10-9-27-22-26-8-7-18(29-22)21-20(30-23-31(21)11-12-35-23)14-1-6-17(25)19(32)13-14/h1-8,11-13,28,32H,9-10H2,(H,26,27,29)
• InChIKey: UEOORSSNKZMSTM-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 121.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	3.89
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 4-fluoro-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 4-fluoro-N-[2-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 146501314) is 4-fluoro-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 4-fluoro-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 4-fluoro-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)c1ccc(F)cc1.

What is the InChIKey of 4-fluoro-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 UEOORSSNKZMSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N6O3S2/c24-15-2-4-16(5-3-15)36(33,34)28-10-9-27-22-26-8-7-18(29-22)21-20(30-23-31(21)11-12-35-23)14-1-6-17(25)19(32)13-14/h1-8,11-13,28,32H,9-10H2,(H,26,27,29).

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

4-fluoro-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 528.57 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-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 146501314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).