(3R,4S,5R)-2-[2-[(4-bromophenyl)methylsulfanyl]-5,6-dichlorobenzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C19H17BrCl2N2O4S — CID 46875787

IUPAC(3R,4S,5R)-2-[2-[(4-bromophenyl)methylsulfanyl]-5,6-dichlorobenzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(n2c(SCc3ccc(Br)cc3)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H17BrCl2N2O4S/c20-10-3-1-9(2-4-10)8-29-19-23-13-5-11(21)12(22)6-14(13)24(19)18-17(27)16(26)15(7-25)28-18/h1-6,15-18,25-27H,7-8H2/t15-,16-,17-,18?/m1/s1
InChIKeyLKTNHIYNGXLXHU-NGHJQRJNSA-N
MW520.23 g/mol
LogP4.01
Rot. Bonds5

About (3R,4S,5R)-2-[2-[(4-bromophenyl)methylsulfanyl]-5,6-dichlorobenzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-[2-[(4-bromophenyl)methylsulfanyl]-5,6-dichlorobenzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46875787) has the molecular formula C19H17BrCl2N2O4S and a molecular weight of 520.23 g/mol. Its IUPAC name is (3R,4S,5R)-2-[2-[(4-bromophenyl)methylsulfanyl]-5,6-dichlorobenzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[2-[(4-bromophenyl)methylsulfanyl]-5,6-dichlorobenzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46875787
Molecular FormulaC19H17BrCl2N2O4S
Molecular Weight520.23 g/mol
Exact Mass517.95
IUPAC Name(3R,4S,5R)-2-[2-[(4-bromophenyl)methylsulfanyl]-5,6-dichlorobenzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(n2c(SCc3ccc(Br)cc3)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H17BrCl2N2O4S/c20-10-3-1-9(2-4-10)8-29-19-23-13-5-11(21)12(22)6-14(13)24(19)18-17(27)16(26)15(7-25)28-18/h1-6,15-18,25-27H,7-8H2/t15-,16-,17-,18?/m1/s1
InChIKeyLKTNHIYNGXLXHU-NGHJQRJNSA-N
XLogP4.01
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.23
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]sulfanylacetonitrile
CID 513034
(2S,3S,4R,5R)-2-(bromomethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 516055
(2S,3S,4R,5S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;methanol
CID 57413687
(2S,3S,4R)-2-(chloromethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 46876948
(2R,3R,4S,5R)-2-(2-bromo-6,7-dichloroimidazo[4,5-b]quinolin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 100982607
(2S,3S,4R,5S)-2-[5,6-dichloro-2-(cyclohexylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54173322
(1S,2R,3S,5S)-3-(2-benzylsulfanyl-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 57047745
(2R,3S,4S,5R)-2-(5-benzylsulfanylimidazo[4,5-d][1,2]thiazol-6-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 516083
(2R,3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)benzo[f]benzimidazol-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 513640
6-[(E)-benzylideneamino]-2-benzylsulfanyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one
CID 54758340
5,6-dichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
CID 3001763
(2R,3R,4S,5S)-2-(chloromethyl)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol
CID 70022413

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[2-[(4-bromophenyl)methylsulfanyl]-5,6-dichlorobenzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-[2-[(4-bromophenyl)methylsulfanyl]-5,6-dichlorobenzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 46875787) is (3R,4S,5R)-2-[2-[(4-bromophenyl)methylsulfanyl]-5,6-dichlorobenzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-[2-[(4-bromophenyl)methylsulfanyl]-5,6-dichlorobenzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-[2-[(4-bromophenyl)methylsulfanyl]-5,6-dichlorobenzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1OC(n2c(SCc3ccc(Br)cc3)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5R)-2-[2-[(4-bromophenyl)methylsulfanyl]-5,6-dichlorobenzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is LKTNHIYNGXLXHU-NGHJQRJNSA-N. The full InChI is InChI=1S/C19H17BrCl2N2O4S/c20-10-3-1-9(2-4-10)8-29-19-23-13-5-11(21)12(22)6-14(13)24(19)18-17(27)16(26)15(7-25)28-18/h1-6,15-18,25-27H,7-8H2/t15-,16-,17-,18?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[2-[(4-bromophenyl)methylsulfanyl]-5,6-dichlorobenzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[2-[(4-bromophenyl)methylsulfanyl]-5,6-dichlorobenzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 520.23 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[2-[(4-bromophenyl)methylsulfanyl]-5,6-dichlorobenzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46875787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).