2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol

C22H23FN4O3S — CID 23724103

IUPAC2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol
SMILESOCCOCCn1c(C(CO)Nc2nc(-c3ccc(F)cc3)cs2)nc2ccccc21
InChIInChI=1S/C22H23FN4O3S/c23-16-7-5-15(6-8-16)19-14-31-22(26-19)25-18(13-29)21-24-17-3-1-2-4-20(17)27(21)9-11-30-12-10-28/h1-8,14,18,28-29H,9-13H2,(H,25,26)
InChIKeyKROQHVPUNMTZDH-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.45
Rot. Bonds10

About 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol

2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol (PubChem CID 23724103) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol
PubChem CID23724103
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol
SMILESOCCOCCn1c(C(CO)Nc2nc(-c3ccc(F)cc3)cs2)nc2ccccc21
InChIInChI=1S/C22H23FN4O3S/c23-16-7-5-15(6-8-16)19-14-31-22(26-19)25-18(13-29)21-24-17-3-1-2-4-20(17)27(21)9-11-30-12-10-28/h1-8,14,18,28-29H,9-13H2,(H,25,26)
InChIKeyKROQHVPUNMTZDH-UHFFFAOYSA-N
XLogP3.45
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol?
The IUPAC name of 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol (CID 23724103) is 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol is OCCOCCn1c(C(CO)Nc2nc(-c3ccc(F)cc3)cs2)nc2ccccc21.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol?
The InChIKey is KROQHVPUNMTZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c23-16-7-5-15(6-8-16)19-14-31-22(26-19)25-18(13-29)21-24-17-3-1-2-4-20(17)27(21)9-11-30-12-10-28/h1-8,14,18,28-29H,9-13H2,(H,25,26).
What are the key properties of 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol?
2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol has a molecular weight of 442.52 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol is sourced from PubChem (CID 23724103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).