2-(1H-benzimidazol-2-ylsulfanyl)-5-bromobenzoic acid

C14H9BrN2O2S — CID 114896212

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-5-bromobenzoic acid
SMILESO=C(O)c1cc(Br)ccc1Sc1nc2ccccc2[nH]1
InChIInChI=1S/C14H9BrN2O2S/c15-8-5-6-12(9(7-8)13(18)19)20-14-16-10-3-1-2-4-11(10)17-14/h1-7H,(H,16,17)(H,18,19)
InChIKeyLTOJSQRDIUPSNY-UHFFFAOYSA-N
MW349.21 g/mol
LogP4.17
Rot. Bonds3

About 2-(1H-benzimidazol-2-ylsulfanyl)-5-bromobenzoic acid

2-(1H-benzimidazol-2-ylsulfanyl)-5-bromobenzoic acid (PubChem CID 114896212) has the molecular formula C14H9BrN2O2S and a molecular weight of 349.21 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-5-bromobenzoic acid.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-5-bromobenzoic acid
PubChem CID114896212
Molecular FormulaC14H9BrN2O2S
Molecular Weight349.21 g/mol
Exact Mass347.96
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-5-bromobenzoic acid
SMILESO=C(O)c1cc(Br)ccc1Sc1nc2ccccc2[nH]1
InChIInChI=1S/C14H9BrN2O2S/c15-8-5-6-12(9(7-8)13(18)19)20-14-16-10-3-1-2-4-11(10)17-14/h1-7H,(H,16,17)(H,18,19)
InChIKeyLTOJSQRDIUPSNY-UHFFFAOYSA-N
XLogP4.17
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-naphthalen-2-ylsulfanylbenzoic acid
CID 114896234
6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylic acid
CID 62240073
2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid
CID 2484010
5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carboxylic acid
CID 62206739
(1S)-1-[4-(1H-benzimidazol-2-ylsulfanyl)-3-bromophenyl]ethanamine
CID 63370348
N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-bromo-2-hydroxybenzamide
CID 56688169
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
1-[5-bromo-2-(1H-indol-2-ylsulfanyl)phenyl]ethanone
CID 82971388
4-(1H-benzimidazol-2-ylsulfanyl)-3-chlorobenzaldehyde
CID 81159966
5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carboxylic acid;ethane
CID 145098806
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-bromophenyl)propanamide
CID 7756095
(Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 23267326

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-5-bromobenzoic acid?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-5-bromobenzoic acid (CID 114896212) is 2-(1H-benzimidazol-2-ylsulfanyl)-5-bromobenzoic acid.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-5-bromobenzoic acid?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-5-bromobenzoic acid is O=C(O)c1cc(Br)ccc1Sc1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-5-bromobenzoic acid?
The InChIKey is LTOJSQRDIUPSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O2S/c15-8-5-6-12(9(7-8)13(18)19)20-14-16-10-3-1-2-4-11(10)17-14/h1-7H,(H,16,17)(H,18,19).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-5-bromobenzoic acid?
2-(1H-benzimidazol-2-ylsulfanyl)-5-bromobenzoic acid has a molecular weight of 349.21 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-5-bromobenzoic acid is sourced from PubChem (CID 114896212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).