1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[2-(iodoamino)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

C25H25IN6O3S — CID 166540436

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[2-(iodoamino)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[2-(iodoamino)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (PubChem CID 166540436) has the molecular formula C25H25IN6O3S and a molecular weight of 616.49 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[2-(iodoamino)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[2-(iodoamino)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
• PubChem CID: 166540436
• Molecular Formula: C25H25IN6O3S
• Molecular Weight: 616.49 g/mol
• Exact Mass: 616.08
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[2-(iodoamino)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCNI)ccc34)cc2)no1
• InChI: InChI=1S/C25H25IN6O3S/c1-25(2,3)21-13-22(31-35-21)30-23(33)28-16-6-4-15(5-7-16)18-14-32-19-9-8-17(34-11-10-27-26)12-20(19)36-24(32)29-18/h4-9,12-14,27H,10-11H2,1-3H3,(H2,28,30,31,33)
• InChIKey: HDZVCSGNZFTEML-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 105.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.49
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[2-(iodoamino)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[2-(iodoamino)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (CID 166540436) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[2-(iodoamino)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea.

What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[2-(iodoamino)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[2-(iodoamino)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCNI)ccc34)cc2)no1.

What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[2-(iodoamino)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

The InChIKey is HDZVCSGNZFTEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25IN6O3S/c1-25(2,3)21-13-22(31-35-21)30-23(33)28-16-6-4-15(5-7-16)18-14-32-19-9-8-17(34-11-10-27-26)12-20(19)36-24(32)29-18/h4-9,12-14,27H,10-11H2,1-3H3,(H2,28,30,31,33).

What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[2-(iodoamino)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[2-(iodoamino)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea has a molecular weight of 616.49 g/mol, XLogP of 6.46, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[2-(iodoamino)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is sourced from PubChem (CID 166540436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).