1-(2-benzylsulfanylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol

C23H21N3O4S — CID 23800426

IUPAC1-(2-benzylsulfanylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1ccc(OCC(O)Cn2c(SCc3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C23H21N3O4S/c27-19(15-30-20-12-10-18(11-13-20)26(28)29)14-25-22-9-5-4-8-21(22)24-23(25)31-16-17-6-2-1-3-7-17/h1-13,19,27H,14-16H2
InChIKeyXANOQAHIGVTUEM-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.68
Rot. Bonds9

About 1-(2-benzylsulfanylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol

1-(2-benzylsulfanylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol (PubChem CID 23800426) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 1-(2-benzylsulfanylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(2-benzylsulfanylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol
PubChem CID23800426
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name1-(2-benzylsulfanylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1ccc(OCC(O)Cn2c(SCc3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C23H21N3O4S/c27-19(15-30-20-12-10-18(11-13-20)26(28)29)14-25-22-9-5-4-8-21(22)24-23(25)31-16-17-6-2-1-3-7-17/h1-13,19,27H,14-16H2
InChIKeyXANOQAHIGVTUEM-UHFFFAOYSA-N
XLogP4.68
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-cyclohexylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 138960197
1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 156620754
1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol
CID 138960584
1-(4-nitrophenoxy)-3-[2-[(2,4,6-trimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol
CID 156620722
1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 138960583
1-(2-benzylsulfanylbenzimidazol-1-yl)-3-carbazol-9-ylpropan-2-ol
CID 23734487
1-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 156620652
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
2-(2-benzylsulfanyl-5-nitrobenzimidazol-1-yl)acetic acid
CID 11653075
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 1151095
(2S)-1-[2-(hydroxymethyl)benzimidazol-1-yl]-3-(4-phenylmethoxyphenoxy)propan-2-ol
CID 1317864
1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol
CID 42614705

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-(2-benzylsulfanylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol (CID 23800426) is 1-(2-benzylsulfanylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-(2-benzylsulfanylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-(2-benzylsulfanylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol is O=[N+]([O-])c1ccc(OCC(O)Cn2c(SCc3ccccc3)nc3ccccc32)cc1.
What is the InChIKey of 1-(2-benzylsulfanylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol?
The InChIKey is XANOQAHIGVTUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c27-19(15-30-20-12-10-18(11-13-20)26(28)29)14-25-22-9-5-4-8-21(22)24-23(25)31-16-17-6-2-1-3-7-17/h1-13,19,27H,14-16H2.
What are the key properties of 1-(2-benzylsulfanylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol?
1-(2-benzylsulfanylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol has a molecular weight of 435.51 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 23800426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).