2-[5-fluoro-6-methyl-1-(3-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid

C14H17FN2O2S2 — CID 103592581

IUPAC2-[5-fluoro-6-methyl-1-(3-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCSCCCn1c(SCC(=O)O)nc2cc(F)c(C)cc21
InChIInChI=1S/C14H17FN2O2S2/c1-9-6-12-11(7-10(9)15)16-14(21-8-13(18)19)17(12)4-3-5-20-2/h6-7H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyFDGQHMLQJINZTH-UHFFFAOYSA-N
MW328.43 g/mol
LogP3.41
Rot. Bonds7

About 2-[5-fluoro-6-methyl-1-(3-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid

2-[5-fluoro-6-methyl-1-(3-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 103592581) has the molecular formula C14H17FN2O2S2 and a molecular weight of 328.43 g/mol. Its IUPAC name is 2-[5-fluoro-6-methyl-1-(3-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-fluoro-6-methyl-1-(3-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID103592581
Molecular FormulaC14H17FN2O2S2
Molecular Weight328.43 g/mol
Exact Mass328.07
IUPAC Name2-[5-fluoro-6-methyl-1-(3-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCSCCCn1c(SCC(=O)O)nc2cc(F)c(C)cc21
InChIInChI=1S/C14H17FN2O2S2/c1-9-6-12-11(7-10(9)15)16-14(21-8-13(18)19)17(12)4-3-5-20-2/h6-7H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyFDGQHMLQJINZTH-UHFFFAOYSA-N
XLogP3.41
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 103592549
2-[5-fluoro-6-methyl-1-[(E)-pent-3-enyl]benzimidazol-2-yl]sulfanylacetic acid
CID 103592589
2-(5-fluoro-1,6-dimethylbenzimidazol-2-yl)sulfanylacetic acid
CID 103592548
2-[5-fluoro-1-(2-methoxypropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 103592601
2-[5-fluoro-6-methyl-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 103592566
2-[6-chloro-1-(2-methylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 113316139
2-(5-bromo-6-fluoro-1-propylbenzimidazol-2-yl)sulfanylacetic acid
CID 66087264
2-(5-fluoro-6-methyl-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 103592583
2-[5-bromo-1-(3-fluoropropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 114267011
2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid
CID 66080353
2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 7063825
2-[5-bromo-1-[2-(dimethylamino)ethyl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 66086295

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-6-methyl-1-(3-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-fluoro-6-methyl-1-(3-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid (CID 103592581) is 2-[5-fluoro-6-methyl-1-(3-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-fluoro-6-methyl-1-(3-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-fluoro-6-methyl-1-(3-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid is CSCCCn1c(SCC(=O)O)nc2cc(F)c(C)cc21.
What is the InChIKey of 2-[5-fluoro-6-methyl-1-(3-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is FDGQHMLQJINZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2S2/c1-9-6-12-11(7-10(9)15)16-14(21-8-13(18)19)17(12)4-3-5-20-2/h6-7H,3-5,8H2,1-2H3,(H,18,19).
What are the key properties of 2-[5-fluoro-6-methyl-1-(3-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[5-fluoro-6-methyl-1-(3-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 328.43 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-6-methyl-1-(3-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 103592581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).