2-[2-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5,6-dichlorobenzimidazol-1-yl]ethoxy]ethanol

C24H23Cl4N5O2S — CID 24793475

IUPAC2-[2-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5,6-dichlorobenzimidazol-1-yl]ethoxy]ethanol
SMILESNc1c(Cl)cc(-c2csc(N3CCCC3c3nc4cc(Cl)c(Cl)cc4n3CCOCCO)n2)cc1Cl
InChIInChI=1S/C24H23Cl4N5O2S/c25-14-10-18-21(11-15(14)26)32(4-6-35-7-5-34)23(30-18)20-2-1-3-33(20)24-31-19(12-36-24)13-8-16(27)22(29)17(28)9-13/h8-12,20,34H,1-7,29H2
InChIKeyCZDZMGRIOHVSEF-UHFFFAOYSA-N
MW587.36 g/mol
LogP6.71
Rot. Bonds8

About 2-[2-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5,6-dichlorobenzimidazol-1-yl]ethoxy]ethanol

2-[2-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5,6-dichlorobenzimidazol-1-yl]ethoxy]ethanol (PubChem CID 24793475) has the molecular formula C24H23Cl4N5O2S and a molecular weight of 587.36 g/mol. Its IUPAC name is 2-[2-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5,6-dichlorobenzimidazol-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5,6-dichlorobenzimidazol-1-yl]ethoxy]ethanol
PubChem CID24793475
Molecular FormulaC24H23Cl4N5O2S
Molecular Weight587.36 g/mol
Exact Mass585.03
IUPAC Name2-[2-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5,6-dichlorobenzimidazol-1-yl]ethoxy]ethanol
SMILESNc1c(Cl)cc(-c2csc(N3CCCC3c3nc4cc(Cl)c(Cl)cc4n3CCOCCO)n2)cc1Cl
InChIInChI=1S/C24H23Cl4N5O2S/c25-14-10-18-21(11-15(14)26)32(4-6-35-7-5-34)23(30-18)20-2-1-3-33(20)24-31-19(12-36-24)13-8-16(27)22(29)17(28)9-13/h8-12,20,34H,1-7,29H2
InChIKeyCZDZMGRIOHVSEF-UHFFFAOYSA-N
XLogP6.71
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.36
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5,6-dichlorobenzimidazol-1-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5,6-dichlorobenzimidazol-1-yl]ethoxy]ethanol (CID 24793475) is 2-[2-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5,6-dichlorobenzimidazol-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5,6-dichlorobenzimidazol-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5,6-dichlorobenzimidazol-1-yl]ethoxy]ethanol is Nc1c(Cl)cc(-c2csc(N3CCCC3c3nc4cc(Cl)c(Cl)cc4n3CCOCCO)n2)cc1Cl.
What is the InChIKey of 2-[2-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5,6-dichlorobenzimidazol-1-yl]ethoxy]ethanol?
The InChIKey is CZDZMGRIOHVSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl4N5O2S/c25-14-10-18-21(11-15(14)26)32(4-6-35-7-5-34)23(30-18)20-2-1-3-33(20)24-31-19(12-36-24)13-8-16(27)22(29)17(28)9-13/h8-12,20,34H,1-7,29H2.
What are the key properties of 2-[2-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5,6-dichlorobenzimidazol-1-yl]ethoxy]ethanol?
2-[2-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5,6-dichlorobenzimidazol-1-yl]ethoxy]ethanol has a molecular weight of 587.36 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5,6-dichlorobenzimidazol-1-yl]ethoxy]ethanol is sourced from PubChem (CID 24793475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).