[6-chloro-5-[2-(difluoromethoxy)phenyl]-4-methyl-1H-benzimidazol-2-yl]-(4-methylsulfanylphenyl)methanol;ethane

C25H25ClF2N2O2S — CID 153360252

IUPAC[6-chloro-5-[2-(difluoromethoxy)phenyl]-4-methyl-1H-benzimidazol-2-yl]-(4-methylsulfanylphenyl)methanol;ethane
SMILESCC.CSc1ccc(C(O)c2nc3c(C)c(-c4ccccc4OC(F)F)c(Cl)cc3[nH]2)cc1
InChIInChI=1S/C23H19ClF2N2O2S.C2H6/c1-12-19(15-5-3-4-6-18(15)30-23(25)26)16(24)11-17-20(12)28-22(27-17)21(29)13-7-9-14(31-2)10-8-13;1-2/h3-11,21,23,29H,1-2H3,(H,27,28);1-2H3
InChIKeyCXZUXWLJXHXZPS-UHFFFAOYSA-N
MW491.00 g/mol
LogP7.62
Rot. Bonds6

About [6-chloro-5-[2-(difluoromethoxy)phenyl]-4-methyl-1H-benzimidazol-2-yl]-(4-methylsulfanylphenyl)methanol;ethane

[6-chloro-5-[2-(difluoromethoxy)phenyl]-4-methyl-1H-benzimidazol-2-yl]-(4-methylsulfanylphenyl)methanol;ethane (PubChem CID 153360252) has the molecular formula C25H25ClF2N2O2S and a molecular weight of 491.00 g/mol. Its IUPAC name is [6-chloro-5-[2-(difluoromethoxy)phenyl]-4-methyl-1H-benzimidazol-2-yl]-(4-methylsulfanylphenyl)methanol;ethane.

Molecular Properties

Compound Name[6-chloro-5-[2-(difluoromethoxy)phenyl]-4-methyl-1H-benzimidazol-2-yl]-(4-methylsulfanylphenyl)methanol;ethane
PubChem CID153360252
Molecular FormulaC25H25ClF2N2O2S
Molecular Weight491.00 g/mol
Exact Mass490.13
IUPAC Name[6-chloro-5-[2-(difluoromethoxy)phenyl]-4-methyl-1H-benzimidazol-2-yl]-(4-methylsulfanylphenyl)methanol;ethane
SMILESCC.CSc1ccc(C(O)c2nc3c(C)c(-c4ccccc4OC(F)F)c(Cl)cc3[nH]2)cc1
InChIInChI=1S/C23H19ClF2N2O2S.C2H6/c1-12-19(15-5-3-4-6-18(15)30-23(25)26)16(24)11-17-20(12)28-22(27-17)21(29)13-7-9-14(31-2)10-8-13;1-2/h3-11,21,23,29H,1-2H3,(H,27,28);1-2H3
InChIKeyCXZUXWLJXHXZPS-UHFFFAOYSA-N
XLogP7.62
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.00
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-5-[2-(difluoromethoxy)phenyl]-4-methyl-1H-benzimidazol-2-yl]-(4-methylsulfanylphenyl)methanol;ethane?
The IUPAC name of [6-chloro-5-[2-(difluoromethoxy)phenyl]-4-methyl-1H-benzimidazol-2-yl]-(4-methylsulfanylphenyl)methanol;ethane (CID 153360252) is [6-chloro-5-[2-(difluoromethoxy)phenyl]-4-methyl-1H-benzimidazol-2-yl]-(4-methylsulfanylphenyl)methanol;ethane.
What is the SMILES notation for [6-chloro-5-[2-(difluoromethoxy)phenyl]-4-methyl-1H-benzimidazol-2-yl]-(4-methylsulfanylphenyl)methanol;ethane?
The canonical SMILES for [6-chloro-5-[2-(difluoromethoxy)phenyl]-4-methyl-1H-benzimidazol-2-yl]-(4-methylsulfanylphenyl)methanol;ethane is CC.CSc1ccc(C(O)c2nc3c(C)c(-c4ccccc4OC(F)F)c(Cl)cc3[nH]2)cc1.
What is the InChIKey of [6-chloro-5-[2-(difluoromethoxy)phenyl]-4-methyl-1H-benzimidazol-2-yl]-(4-methylsulfanylphenyl)methanol;ethane?
The InChIKey is CXZUXWLJXHXZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N2O2S.C2H6/c1-12-19(15-5-3-4-6-18(15)30-23(25)26)16(24)11-17-20(12)28-22(27-17)21(29)13-7-9-14(31-2)10-8-13;1-2/h3-11,21,23,29H,1-2H3,(H,27,28);1-2H3.
What are the key properties of [6-chloro-5-[2-(difluoromethoxy)phenyl]-4-methyl-1H-benzimidazol-2-yl]-(4-methylsulfanylphenyl)methanol;ethane?
[6-chloro-5-[2-(difluoromethoxy)phenyl]-4-methyl-1H-benzimidazol-2-yl]-(4-methylsulfanylphenyl)methanol;ethane has a molecular weight of 491.00 g/mol, XLogP of 7.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-5-[2-(difluoromethoxy)phenyl]-4-methyl-1H-benzimidazol-2-yl]-(4-methylsulfanylphenyl)methanol;ethane is sourced from PubChem (CID 153360252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).