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

C22H21Cl3N4O2S — CID 23724085

IUPAC2-[2-[5,6-dichloro-2-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]ethoxy]ethanol
SMILESOCCOCCn1c(CCNc2nc(-c3ccc(Cl)cc3)cs2)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C22H21Cl3N4O2S/c23-15-3-1-14(2-4-15)19-13-32-22(28-19)26-6-5-21-27-18-11-16(24)17(25)12-20(18)29(21)7-9-31-10-8-30/h1-4,11-13,30H,5-10H2,(H,26,28)
InChIKeyIMLGYIJTPPYULY-UHFFFAOYSA-N
MW511.86 g/mol
LogP5.78
Rot. Bonds10

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

2-[2-[5,6-dichloro-2-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]ethoxy]ethanol (PubChem CID 23724085) has the molecular formula C22H21Cl3N4O2S and a molecular weight of 511.86 g/mol. Its IUPAC name is 2-[2-[5,6-dichloro-2-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[5,6-dichloro-2-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]ethoxy]ethanol
PubChem CID23724085
Molecular FormulaC22H21Cl3N4O2S
Molecular Weight511.86 g/mol
Exact Mass510.05
IUPAC Name2-[2-[5,6-dichloro-2-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]ethoxy]ethanol
SMILESOCCOCCn1c(CCNc2nc(-c3ccc(Cl)cc3)cs2)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C22H21Cl3N4O2S/c23-15-3-1-14(2-4-15)19-13-32-22(28-19)26-6-5-21-27-18-11-16(24)17(25)12-20(18)29(21)7-9-31-10-8-30/h1-4,11-13,30H,5-10H2,(H,26,28)
InChIKeyIMLGYIJTPPYULY-UHFFFAOYSA-N
XLogP5.78
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.86
LogP ≤ 55.78
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-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[5,6-dichloro-2-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]ethoxy]ethanol (CID 23724085) is 2-[2-[5,6-dichloro-2-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[5,6-dichloro-2-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[5,6-dichloro-2-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]ethoxy]ethanol is OCCOCCn1c(CCNc2nc(-c3ccc(Cl)cc3)cs2)nc2cc(Cl)c(Cl)cc21.
What is the InChIKey of 2-[2-[5,6-dichloro-2-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]ethoxy]ethanol?
The InChIKey is IMLGYIJTPPYULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3N4O2S/c23-15-3-1-14(2-4-15)19-13-32-22(28-19)26-6-5-21-27-18-11-16(24)17(25)12-20(18)29(21)7-9-31-10-8-30/h1-4,11-13,30H,5-10H2,(H,26,28).
What are the key properties of 2-[2-[5,6-dichloro-2-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]ethoxy]ethanol?
2-[2-[5,6-dichloro-2-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]ethoxy]ethanol has a molecular weight of 511.86 g/mol, XLogP of 5.78, 10 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-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]ethoxy]ethanol is sourced from PubChem (CID 23724085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).