2-[4-fluoro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetic acid

C12H13FN2O3S — CID 60789741

IUPAC2-[4-fluoro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCOCCn1c(SCC(=O)O)nc2c(F)cccc21
InChIInChI=1S/C12H13FN2O3S/c1-18-6-5-15-9-4-2-3-8(13)11(9)14-12(15)19-7-10(16)17/h2-4H,5-7H2,1H3,(H,16,17)
InChIKeyQCCCCBNDJWARRO-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.00
Rot. Bonds6

About 2-[4-fluoro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetic acid

2-[4-fluoro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 60789741) has the molecular formula C12H13FN2O3S and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-[4-fluoro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-fluoro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID60789741
Molecular FormulaC12H13FN2O3S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name2-[4-fluoro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCOCCn1c(SCC(=O)O)nc2c(F)cccc21
InChIInChI=1S/C12H13FN2O3S/c1-18-6-5-15-9-4-2-3-8(13)11(9)14-12(15)19-7-10(16)17/h2-4H,5-7H2,1H3,(H,16,17)
InChIKeyQCCCCBNDJWARRO-UHFFFAOYSA-N
XLogP2.00
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106188586
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-[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
tert-butyl 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetate
CID 84602163
2-(4-cyano-1-pentylbenzimidazol-2-yl)sulfanylacetic acid
CID 104718584
2-[4-cyano-1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 104718580
N-(2-fluorophenyl)-2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50819739
1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543015
2-[4-chloro-1-(2,2-dimethylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836709
2-[3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 43525841

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-fluoro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetic acid (CID 60789741) is 2-[4-fluoro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-fluoro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-fluoro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetic acid is COCCn1c(SCC(=O)O)nc2c(F)cccc21.
What is the InChIKey of 2-[4-fluoro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is QCCCCBNDJWARRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3S/c1-18-6-5-15-9-4-2-3-8(13)11(9)14-12(15)19-7-10(16)17/h2-4H,5-7H2,1H3,(H,16,17).
What are the key properties of 2-[4-fluoro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[4-fluoro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 284.31 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 60789741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).