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

C23H21Cl4N5OS — CID 23724141

IUPAC3-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5,6-dichlorobenzimidazol-1-yl]propan-1-ol
SMILESNc1c(Cl)cc(-c2csc(N3CCCC3c3nc4cc(Cl)c(Cl)cc4n3CCCO)n2)cc1Cl
InChIInChI=1S/C23H21Cl4N5OS/c24-13-9-17-20(10-14(13)25)31(5-2-6-33)22(29-17)19-3-1-4-32(19)23-30-18(11-34-23)12-7-15(26)21(28)16(27)8-12/h7-11,19,33H,1-6,28H2
InChIKeyZGEQPMKNGYKHPH-UHFFFAOYSA-N
MW557.33 g/mol
LogP7.08
Rot. Bonds6

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

3-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5,6-dichlorobenzimidazol-1-yl]propan-1-ol (PubChem CID 23724141) has the molecular formula C23H21Cl4N5OS and a molecular weight of 557.33 g/mol. Its IUPAC name is 3-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5,6-dichlorobenzimidazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5,6-dichlorobenzimidazol-1-yl]propan-1-ol
PubChem CID23724141
Molecular FormulaC23H21Cl4N5OS
Molecular Weight557.33 g/mol
Exact Mass555.02
IUPAC Name3-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5,6-dichlorobenzimidazol-1-yl]propan-1-ol
SMILESNc1c(Cl)cc(-c2csc(N3CCCC3c3nc4cc(Cl)c(Cl)cc4n3CCCO)n2)cc1Cl
InChIInChI=1S/C23H21Cl4N5OS/c24-13-9-17-20(10-14(13)25)31(5-2-6-33)22(29-17)19-3-1-4-32(19)23-30-18(11-34-23)12-7-15(26)21(28)16(27)8-12/h7-11,19,33H,1-6,28H2
InChIKeyZGEQPMKNGYKHPH-UHFFFAOYSA-N
XLogP7.08
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.33
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5,6-dichlorobenzimidazol-1-yl]propan-1-ol?
The IUPAC name of 3-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5,6-dichlorobenzimidazol-1-yl]propan-1-ol (CID 23724141) is 3-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5,6-dichlorobenzimidazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5,6-dichlorobenzimidazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5,6-dichlorobenzimidazol-1-yl]propan-1-ol is Nc1c(Cl)cc(-c2csc(N3CCCC3c3nc4cc(Cl)c(Cl)cc4n3CCCO)n2)cc1Cl.
What is the InChIKey of 3-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5,6-dichlorobenzimidazol-1-yl]propan-1-ol?
The InChIKey is ZGEQPMKNGYKHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl4N5OS/c24-13-9-17-20(10-14(13)25)31(5-2-6-33)22(29-17)19-3-1-4-32(19)23-30-18(11-34-23)12-7-15(26)21(28)16(27)8-12/h7-11,19,33H,1-6,28H2.
What are the key properties of 3-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5,6-dichlorobenzimidazol-1-yl]propan-1-ol?
3-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5,6-dichlorobenzimidazol-1-yl]propan-1-ol has a molecular weight of 557.33 g/mol, XLogP of 7.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5,6-dichlorobenzimidazol-1-yl]propan-1-ol is sourced from PubChem (CID 23724141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).