2-[2-[(3-bromophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid

C16H13BrN2O2S — CID 70688381

IUPAC2-[2-[(3-bromophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(SCc2cccc(Br)c2)nc2ccccc21
InChIInChI=1S/C16H13BrN2O2S/c17-12-5-3-4-11(8-12)10-22-16-18-13-6-1-2-7-14(13)19(16)9-15(20)21/h1-8H,9-10H2,(H,20,21)
InChIKeyNXXSQMKZILJIRG-UHFFFAOYSA-N
MW377.26 g/mol
LogP4.18
Rot. Bonds5

About 2-[2-[(3-bromophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid

2-[2-[(3-bromophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid (PubChem CID 70688381) has the molecular formula C16H13BrN2O2S and a molecular weight of 377.26 g/mol. Its IUPAC name is 2-[2-[(3-bromophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-bromophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
PubChem CID70688381
Molecular FormulaC16H13BrN2O2S
Molecular Weight377.26 g/mol
Exact Mass375.99
IUPAC Name2-[2-[(3-bromophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(SCc2cccc(Br)c2)nc2ccccc21
InChIInChI=1S/C16H13BrN2O2S/c17-12-5-3-4-11(8-12)10-22-16-18-13-6-1-2-7-14(13)19(16)9-15(20)21/h1-8H,9-10H2,(H,20,21)
InChIKeyNXXSQMKZILJIRG-UHFFFAOYSA-N
XLogP4.18
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-propylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772432
2-[(3-bromophenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 18082029
2-(2-benzylsulfanyl-5-nitrobenzimidazol-1-yl)acetic acid
CID 11653075
2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772433
1-(4-benzylpiperazin-1-yl)-2-(2-benzylsulfanylbenzimidazol-1-yl)ethanone
CID 4046484
2-[2-[3-(benzylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69315494
2-(2-benzylsulfanylbenzimidazol-1-yl)ethanol
CID 675063
2-(2-benzylsulfanylbenzimidazol-1-yl)-N-(2-fluorophenyl)acetamide
CID 1273809
2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetamide
CID 40688936
4-[(1-benzylbenzimidazol-2-yl)sulfanylmethyl]-N-hydroxybenzamide
CID 177378840
2-(2-methylbenzimidazol-1-yl)acetic acid
CID 75530217
2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanylbenzimidazol-1-yl]acetic acid
CID 69319311

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(3-bromophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid (CID 70688381) is 2-[2-[(3-bromophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-bromophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-bromophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid is O=C(O)Cn1c(SCc2cccc(Br)c2)nc2ccccc21.
What is the InChIKey of 2-[2-[(3-bromophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
The InChIKey is NXXSQMKZILJIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2S/c17-12-5-3-4-11(8-12)10-22-16-18-13-6-1-2-7-14(13)19(16)9-15(20)21/h1-8H,9-10H2,(H,20,21).
What are the key properties of 2-[2-[(3-bromophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
2-[2-[(3-bromophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid has a molecular weight of 377.26 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 70688381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).