1-(6-cyano-1,3-benzothiazol-2-yl)-3-[3-[2-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethoxy]ethoxy]phenyl]urea

C25H29N5O4S — CID 146254975

About 1-(6-cyano-1,3-benzothiazol-2-yl)-3-[3-[2-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethoxy]ethoxy]phenyl]urea

1-(6-cyano-1,3-benzothiazol-2-yl)-3-[3-[2-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethoxy]ethoxy]phenyl]urea (PubChem CID 146254975) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is 1-(6-cyano-1,3-benzothiazol-2-yl)-3-[3-[2-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethoxy]ethoxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-(6-cyano-1,3-benzothiazol-2-yl)-3-[3-[2-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethoxy]ethoxy]phenyl]urea
• PubChem CID: 146254975
• Molecular Formula: C25H29N5O4S
• Molecular Weight: 495.61 g/mol
• Exact Mass: 495.19
• IUPAC Name: 1-(6-cyano-1,3-benzothiazol-2-yl)-3-[3-[2-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethoxy]ethoxy]phenyl]urea
• SMILES: C=C(NCCOCCOc1cccc(NC(=O)Nc2nc3ccc(C#N)cc3s2)c1)OC(C)(C)C
• InChI: InChI=1S/C25H29N5O4S/c1-17(34-25(2,3)4)27-10-11-32-12-13-33-20-7-5-6-19(15-20)28-23(31)30-24-29-21-9-8-18(16-26)14-22(21)35-24/h5-9,14-15,27H,1,10-13H2,2-4H3,(H2,28,29,30,31)
• InChIKey: JYBKDLALOWIZHL-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 117.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.61
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(6-cyano-1,3-benzothiazol-2-yl)-3-[3-[2-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethoxy]ethoxy]phenyl]urea?

The IUPAC name of 1-(6-cyano-1,3-benzothiazol-2-yl)-3-[3-[2-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethoxy]ethoxy]phenyl]urea (CID 146254975) is 1-(6-cyano-1,3-benzothiazol-2-yl)-3-[3-[2-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethoxy]ethoxy]phenyl]urea.

What is the SMILES notation for 1-(6-cyano-1,3-benzothiazol-2-yl)-3-[3-[2-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethoxy]ethoxy]phenyl]urea?

The canonical SMILES for 1-(6-cyano-1,3-benzothiazol-2-yl)-3-[3-[2-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethoxy]ethoxy]phenyl]urea is C=C(NCCOCCOc1cccc(NC(=O)Nc2nc3ccc(C#N)cc3s2)c1)OC(C)(C)C.

What is the InChIKey of 1-(6-cyano-1,3-benzothiazol-2-yl)-3-[3-[2-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethoxy]ethoxy]phenyl]urea?

The InChIKey is JYBKDLALOWIZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-17(34-25(2,3)4)27-10-11-32-12-13-33-20-7-5-6-19(15-20)28-23(31)30-24-29-21-9-8-18(16-26)14-22(21)35-24/h5-9,14-15,27H,1,10-13H2,2-4H3,(H2,28,29,30,31).

What are the key properties of 1-(6-cyano-1,3-benzothiazol-2-yl)-3-[3-[2-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethoxy]ethoxy]phenyl]urea?

1-(6-cyano-1,3-benzothiazol-2-yl)-3-[3-[2-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethoxy]ethoxy]phenyl]urea has a molecular weight of 495.61 g/mol, XLogP of 5.08, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-cyano-1,3-benzothiazol-2-yl)-3-[3-[2-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethoxy]ethoxy]phenyl]urea is sourced from PubChem (CID 146254975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).