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

C24H22N6O3S2 — CID 138607188

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

N-[2-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide (PubChem CID 138607188) has the molecular formula C24H22N6O3S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is N-[2-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide
• PubChem CID: 138607188
• Molecular Formula: C24H22N6O3S2
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.12
• IUPAC Name: N-[2-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)NCCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)cc1
• InChI: InChI=1S/C24H22N6O3S2/c1-16-5-7-19(8-6-16)35(32,33)27-12-11-26-23-25-10-9-20(28-23)22-21(17-3-2-4-18(31)15-17)29-24-30(22)13-14-34-24/h2-10,13-15,27,31H,11-12H2,1H3,(H,25,26,28)
• InChIKey: YUTDFQBJLVANOU-UHFFFAOYSA-N
• XLogP: 3.92
• 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	506.61
LogP ≤ 5	3.92
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-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide?

The IUPAC name of N-[2-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide (CID 138607188) is N-[2-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide.

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

The canonical SMILES for N-[2-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)cc1.

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

The InChIKey is YUTDFQBJLVANOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3S2/c1-16-5-7-19(8-6-16)35(32,33)27-12-11-26-23-25-10-9-20(28-23)22-21(17-3-2-4-18(31)15-17)29-24-30(22)13-14-34-24/h2-10,13-15,27,31H,11-12H2,1H3,(H,25,26,28).

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

N-[2-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 506.61 g/mol, XLogP of 3.92, 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-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 138607188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).