[4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

C24H28N6O4S2 — CID 151195996

About [4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

[4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (PubChem CID 151195996) has the molecular formula C24H28N6O4S2 and a molecular weight of 528.66 g/mol. Its IUPAC name is [4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: [4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
• PubChem CID: 151195996
• Molecular Formula: C24H28N6O4S2
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.16
• IUPAC Name: [4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
• SMILES: CS(=O)(=O)N1CCN(CCCOc2ccc3c(c2)sc2nc(-c4ccc(NC(N)=O)cc4)cn23)CC1
• InChI: InChI=1S/C24H28N6O4S2/c1-36(32,33)29-12-10-28(11-13-29)9-2-14-34-19-7-8-21-22(15-19)35-24-27-20(16-30(21)24)17-3-5-18(6-4-17)26-23(25)31/h3-8,15-16H,2,9-14H2,1H3,(H3,25,26,31)
• InChIKey: NHHVKJPOFYFNEL-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 122.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

The IUPAC name of [4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (CID 151195996) is [4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea.

What is the SMILES notation for [4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

The canonical SMILES for [4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is CS(=O)(=O)N1CCN(CCCOc2ccc3c(c2)sc2nc(-c4ccc(NC(N)=O)cc4)cn23)CC1.

What is the InChIKey of [4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

The InChIKey is NHHVKJPOFYFNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4S2/c1-36(32,33)29-12-10-28(11-13-29)9-2-14-34-19-7-8-21-22(15-19)35-24-27-20(16-30(21)24)17-3-5-18(6-4-17)26-23(25)31/h3-8,15-16H,2,9-14H2,1H3,(H3,25,26,31).

What are the key properties of [4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

[4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea has a molecular weight of 528.66 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is sourced from PubChem (CID 151195996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).