2-[2-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]ethoxy]ethanol

C22H21Cl2FN4O2S — CID 23724093

IUPAC2-[2-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]ethoxy]ethanol
SMILESCC(Nc1nc(-c2ccc(F)cc2)cs1)c1nc2cc(Cl)c(Cl)cc2n1CCOCCO
InChIInChI=1S/C22H21Cl2FN4O2S/c1-13(26-22-28-19(12-32-22)14-2-4-15(25)5-3-14)21-27-18-10-16(23)17(24)11-20(18)29(21)6-8-31-9-7-30/h2-5,10-13,30H,6-9H2,1H3,(H,26,28)
InChIKeyUIMSMVNTSYWBNP-UHFFFAOYSA-N
MW495.41 g/mol
LogP5.79
Rot. Bonds9

About 2-[2-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]ethoxy]ethanol

2-[2-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]ethoxy]ethanol (PubChem CID 23724093) has the molecular formula C22H21Cl2FN4O2S and a molecular weight of 495.41 g/mol. Its IUPAC name is 2-[2-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]ethoxy]ethanol
PubChem CID23724093
Molecular FormulaC22H21Cl2FN4O2S
Molecular Weight495.41 g/mol
Exact Mass494.07
IUPAC Name2-[2-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]ethoxy]ethanol
SMILESCC(Nc1nc(-c2ccc(F)cc2)cs1)c1nc2cc(Cl)c(Cl)cc2n1CCOCCO
InChIInChI=1S/C22H21Cl2FN4O2S/c1-13(26-22-28-19(12-32-22)14-2-4-15(25)5-3-14)21-27-18-10-16(23)17(24)11-20(18)29(21)6-8-31-9-7-30/h2-5,10-13,30H,6-9H2,1H3,(H,26,28)
InChIKeyUIMSMVNTSYWBNP-UHFFFAOYSA-N
XLogP5.79
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.41
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]ethoxy]ethanol (CID 23724093) is 2-[2-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]ethoxy]ethanol is CC(Nc1nc(-c2ccc(F)cc2)cs1)c1nc2cc(Cl)c(Cl)cc2n1CCOCCO.
What is the InChIKey of 2-[2-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]ethoxy]ethanol?
The InChIKey is UIMSMVNTSYWBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN4O2S/c1-13(26-22-28-19(12-32-22)14-2-4-15(25)5-3-14)21-27-18-10-16(23)17(24)11-20(18)29(21)6-8-31-9-7-30/h2-5,10-13,30H,6-9H2,1H3,(H,26,28).
What are the key properties of 2-[2-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]ethoxy]ethanol?
2-[2-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]ethoxy]ethanol has a molecular weight of 495.41 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]ethoxy]ethanol is sourced from PubChem (CID 23724093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).