3-[5-[2-[3-(4-fluorophenyl)sulfonylpropylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol

C24H20FN5O3S2 — CID 148741083

About 3-[5-[2-[3-(4-fluorophenyl)sulfonylpropylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol

3-[5-[2-[3-(4-fluorophenyl)sulfonylpropylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol (PubChem CID 148741083) has the molecular formula C24H20FN5O3S2 and a molecular weight of 509.59 g/mol. Its IUPAC name is 3-[5-[2-[3-(4-fluorophenyl)sulfonylpropylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol.

Molecular Properties

• Compound Name: 3-[5-[2-[3-(4-fluorophenyl)sulfonylpropylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
• PubChem CID: 148741083
• Molecular Formula: C24H20FN5O3S2
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.10
• IUPAC Name: 3-[5-[2-[3-(4-fluorophenyl)sulfonylpropylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
• SMILES: O=S(=O)(CCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1ccc(F)cc1
• InChI: InChI=1S/C24H20FN5O3S2/c25-17-5-7-19(8-6-17)35(32,33)14-2-10-26-23-27-11-9-20(28-23)22-21(16-3-1-4-18(31)15-16)29-24-30(22)12-13-34-24/h1,3-9,11-13,15,31H,2,10,14H2,(H,26,27,28)
• InChIKey: OCVTZVNQPKJHNP-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 109.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
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 3-[5-[2-[3-(4-fluorophenyl)sulfonylpropylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol?

The IUPAC name of 3-[5-[2-[3-(4-fluorophenyl)sulfonylpropylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol (CID 148741083) is 3-[5-[2-[3-(4-fluorophenyl)sulfonylpropylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol.

What is the SMILES notation for 3-[5-[2-[3-(4-fluorophenyl)sulfonylpropylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol?

The canonical SMILES for 3-[5-[2-[3-(4-fluorophenyl)sulfonylpropylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol is O=S(=O)(CCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1ccc(F)cc1.

What is the InChIKey of 3-[5-[2-[3-(4-fluorophenyl)sulfonylpropylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol?

The InChIKey is OCVTZVNQPKJHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O3S2/c25-17-5-7-19(8-6-17)35(32,33)14-2-10-26-23-27-11-9-20(28-23)22-21(16-3-1-4-18(31)15-16)29-24-30(22)12-13-34-24/h1,3-9,11-13,15,31H,2,10,14H2,(H,26,27,28).

What are the key properties of 3-[5-[2-[3-(4-fluorophenyl)sulfonylpropylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol?

3-[5-[2-[3-(4-fluorophenyl)sulfonylpropylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol has a molecular weight of 509.59 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[3-(4-fluorophenyl)sulfonylpropylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol is sourced from PubChem (CID 148741083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).