2-[4-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid

C14H15FN2O2S — CID 106188586

IUPAC2-[4-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)=CCn1c(SCC(=O)O)nc2c(F)cccc21
InChIInChI=1S/C14H15FN2O2S/c1-9(2)6-7-17-11-5-3-4-10(15)13(11)16-14(17)20-8-12(18)19/h3-6H,7-8H2,1-2H3,(H,18,19)
InChIKeyQRCASTRCZMWGDQ-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.32
Rot. Bonds5

About 2-[4-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid

2-[4-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 106188586) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[4-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID106188586
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Name2-[4-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)=CCn1c(SCC(=O)O)nc2c(F)cccc21
InChIInChI=1S/C14H15FN2O2S/c1-9(2)6-7-17-11-5-3-4-10(15)13(11)16-14(17)20-8-12(18)19/h3-6H,7-8H2,1-2H3,(H,18,19)
InChIKeyQRCASTRCZMWGDQ-UHFFFAOYSA-N
XLogP3.32
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-fluoro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 60789741
2-[5-bromo-6-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106188518
2-[5,6-dichloro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106188602
2-(1-cyclopropyl-4-fluorobenzimidazol-2-yl)sulfanylacetic acid
CID 54920837
2-[4-fluoro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 107297122
2-[7-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 106188558
2-[4-fluoro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 61472464
2-(4-fluoro-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 66351948
2-[4-chloro-1-(2,2-dimethylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836709
1-ethyl-4-fluorobenzimidazole-2-carboxylic acid
CID 124927269
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43220154
2-[4-chloro-1-(2-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836728

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid (CID 106188586) is 2-[4-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid is CC(C)=CCn1c(SCC(=O)O)nc2c(F)cccc21.
What is the InChIKey of 2-[4-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is QRCASTRCZMWGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-9(2)6-7-17-11-5-3-4-10(15)13(11)16-14(17)20-8-12(18)19/h3-6H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[4-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 294.35 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 106188586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).