(1S)-1-(2,4-difluorophenyl)-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]ethanol

C20H20F2N2O3S — CID 94386657

IUPAC(1S)-1-(2,4-difluorophenyl)-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]ethanol
SMILESO=S1(=O)CC[C@H](Cc2nc3ccccc3n2C[C@@H](O)c2ccc(F)cc2F)C1
InChIInChI=1S/C20H20F2N2O3S/c21-14-5-6-15(16(22)10-14)19(25)11-24-18-4-2-1-3-17(18)23-20(24)9-13-7-8-28(26,27)12-13/h1-6,10,13,19,25H,7-9,11-12H2/t13-,19-/m1/s1
InChIKeyZXBXRSVDKULKSZ-BFUOFWGJSA-N
MW406.45 g/mol
LogP3.03
Rot. Bonds5

About (1S)-1-(2,4-difluorophenyl)-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]ethanol

(1S)-1-(2,4-difluorophenyl)-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]ethanol (PubChem CID 94386657) has the molecular formula C20H20F2N2O3S and a molecular weight of 406.45 g/mol. Its IUPAC name is (1S)-1-(2,4-difluorophenyl)-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(2,4-difluorophenyl)-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]ethanol
PubChem CID94386657
Molecular FormulaC20H20F2N2O3S
Molecular Weight406.45 g/mol
Exact Mass406.12
IUPAC Name(1S)-1-(2,4-difluorophenyl)-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]ethanol
SMILESO=S1(=O)CC[C@H](Cc2nc3ccccc3n2C[C@@H](O)c2ccc(F)cc2F)C1
InChIInChI=1S/C20H20F2N2O3S/c21-14-5-6-15(16(22)10-14)19(25)11-24-18-4-2-1-3-17(18)23-20(24)9-13-7-8-28(26,27)12-13/h1-6,10,13,19,25H,7-9,11-12H2/t13-,19-/m1/s1
InChIKeyZXBXRSVDKULKSZ-BFUOFWGJSA-N
XLogP3.03
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol
CID 51124218
2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]-N-(3-fluorophenyl)acetamide
CID 25334322
1-(4-fluoro-2-methylphenyl)-2-[2-(hydroxymethyl)benzimidazol-1-yl]ethanol
CID 111629898
1-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 42942582
(1R)-1-(2,4-difluorophenyl)-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanol
CID 94379783
N-(3,4-dimethylphenyl)-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]acetamide
CID 8006671
(1S)-1-(2,5-dichlorophenyl)-2-[2-(hydroxymethyl)benzimidazol-1-yl]ethanol
CID 94379798
(1S)-1-(2-chlorophenyl)-2-[2-(hydroxymethyl)benzimidazol-1-yl]ethanol
CID 94379793
3-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-methylquinazolin-4-one
CID 47053259
2-(cyclopropylmethyl)-1-(2,2-difluoroethyl)-5-fluorobenzimidazole
CID 171534811
1-(2,4-difluorophenyl)-2-[methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]ethanol
CID 111916349
2-[2-(hydroxymethyl)benzimidazol-1-yl]-1-phenylethanol
CID 17479592

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,4-difluorophenyl)-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]ethanol?
The IUPAC name of (1S)-1-(2,4-difluorophenyl)-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]ethanol (CID 94386657) is (1S)-1-(2,4-difluorophenyl)-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]ethanol.
What is the SMILES notation for (1S)-1-(2,4-difluorophenyl)-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]ethanol?
The canonical SMILES for (1S)-1-(2,4-difluorophenyl)-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]ethanol is O=S1(=O)CC[C@H](Cc2nc3ccccc3n2C[C@@H](O)c2ccc(F)cc2F)C1.
What is the InChIKey of (1S)-1-(2,4-difluorophenyl)-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]ethanol?
The InChIKey is ZXBXRSVDKULKSZ-BFUOFWGJSA-N. The full InChI is InChI=1S/C20H20F2N2O3S/c21-14-5-6-15(16(22)10-14)19(25)11-24-18-4-2-1-3-17(18)23-20(24)9-13-7-8-28(26,27)12-13/h1-6,10,13,19,25H,7-9,11-12H2/t13-,19-/m1/s1.
What are the key properties of (1S)-1-(2,4-difluorophenyl)-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]ethanol?
(1S)-1-(2,4-difluorophenyl)-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]ethanol has a molecular weight of 406.45 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,4-difluorophenyl)-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]ethanol is sourced from PubChem (CID 94386657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).