1-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol

C21H23N3O6S — CID 42942582

IUPAC1-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1cccc(OCC(O)Cn2c(CC3CCS(=O)(=O)C3)nc3ccccc32)c1
InChIInChI=1S/C21H23N3O6S/c25-17(13-30-18-5-3-4-16(11-18)24(26)27)12-23-20-7-2-1-6-19(20)22-21(23)10-15-8-9-31(28,29)14-15/h1-7,11,15,17,25H,8-10,12-14H2
InChIKeyXCTNYSASHRLSJR-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.36
Rot. Bonds8

About 1-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol

1-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol (PubChem CID 42942582) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is 1-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol
PubChem CID42942582
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name1-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1cccc(OCC(O)Cn2c(CC3CCS(=O)(=O)C3)nc3ccccc32)c1
InChIInChI=1S/C21H23N3O6S/c25-17(13-30-18-5-3-4-16(11-18)24(26)27)12-23-20-7-2-1-6-19(20)22-21(23)10-15-8-9-31(28,29)14-15/h1-7,11,15,17,25H,8-10,12-14H2
InChIKeyXCTNYSASHRLSJR-UHFFFAOYSA-N
XLogP2.36
TPSA124.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3-hydroxypropyl)benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 60585153
N-[(4-chlorophenyl)methyl]-2-[1-[2-hydroxy-3-(3-nitrophenoxy)propyl]benzimidazol-2-yl]acetamide
CID 46698014
(1S)-1-(2,4-difluorophenyl)-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]ethanol
CID 94386657
2-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol
CID 51124218
1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 156620754
1-(2-cyclohexylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 138960197
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
CID 138960584
1-(3,5-dimethylphenoxy)-3-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol
CID 46270267
1-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 156620652
1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 138960583
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 78814651

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol (CID 42942582) is 1-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol is O=[N+]([O-])c1cccc(OCC(O)Cn2c(CC3CCS(=O)(=O)C3)nc3ccccc32)c1.
What is the InChIKey of 1-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol?
The InChIKey is XCTNYSASHRLSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c25-17(13-30-18-5-3-4-16(11-18)24(26)27)12-23-20-7-2-1-6-19(20)22-21(23)10-15-8-9-31(28,29)14-15/h1-7,11,15,17,25H,8-10,12-14H2.
What are the key properties of 1-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol?
1-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol has a molecular weight of 445.50 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 42942582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).