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

C15H17FN2O2S — CID 103592589

IUPAC2-[5-fluoro-6-methyl-1-[(E)-pent-3-enyl]benzimidazol-2-yl]sulfanylacetic acid
SMILESC/C=C/CCn1c(SCC(=O)O)nc2cc(F)c(C)cc21
InChIInChI=1S/C15H17FN2O2S/c1-3-4-5-6-18-13-7-10(2)11(16)8-12(13)17-15(18)21-9-14(19)20/h3-4,7-8H,5-6,9H2,1-2H3,(H,19,20)/b4-3+
InChIKeyPCWAZRBHUVDXTJ-ONEGZZNKSA-N
MW308.38 g/mol
LogP3.63
Rot. Bonds6

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

2-[5-fluoro-6-methyl-1-[(E)-pent-3-enyl]benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 103592589) has the molecular formula C15H17FN2O2S and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[5-fluoro-6-methyl-1-[(E)-pent-3-enyl]benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-fluoro-6-methyl-1-[(E)-pent-3-enyl]benzimidazol-2-yl]sulfanylacetic acid
PubChem CID103592589
Molecular FormulaC15H17FN2O2S
Molecular Weight308.38 g/mol
Exact Mass308.10
IUPAC Name2-[5-fluoro-6-methyl-1-[(E)-pent-3-enyl]benzimidazol-2-yl]sulfanylacetic acid
SMILESC/C=C/CCn1c(SCC(=O)O)nc2cc(F)c(C)cc21
InChIInChI=1S/C15H17FN2O2S/c1-3-4-5-6-18-13-7-10(2)11(16)8-12(13)17-15(18)21-9-14(19)20/h3-4,7-8H,5-6,9H2,1-2H3,(H,19,20)/b4-3+
InChIKeyPCWAZRBHUVDXTJ-ONEGZZNKSA-N
XLogP3.63
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.63
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-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 103592549
2-[5-fluoro-6-methyl-1-(3-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 103592581
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-(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-chloro-6-fluoro-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 66111818
2-[5-bromo-1-[2-(dimethylamino)ethyl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 66086295
2-[5,6-dichloro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106188602
2-[5-chloro-6-fluoro-1-(2-methoxy-2-oxoethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66111040
2-[5-bromo-6-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106188518

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-6-methyl-1-[(E)-pent-3-enyl]benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-fluoro-6-methyl-1-[(E)-pent-3-enyl]benzimidazol-2-yl]sulfanylacetic acid (CID 103592589) is 2-[5-fluoro-6-methyl-1-[(E)-pent-3-enyl]benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-fluoro-6-methyl-1-[(E)-pent-3-enyl]benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-fluoro-6-methyl-1-[(E)-pent-3-enyl]benzimidazol-2-yl]sulfanylacetic acid is C/C=C/CCn1c(SCC(=O)O)nc2cc(F)c(C)cc21.
What is the InChIKey of 2-[5-fluoro-6-methyl-1-[(E)-pent-3-enyl]benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is PCWAZRBHUVDXTJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H17FN2O2S/c1-3-4-5-6-18-13-7-10(2)11(16)8-12(13)17-15(18)21-9-14(19)20/h3-4,7-8H,5-6,9H2,1-2H3,(H,19,20)/b4-3+.
What are the key properties of 2-[5-fluoro-6-methyl-1-[(E)-pent-3-enyl]benzimidazol-2-yl]sulfanylacetic acid?
2-[5-fluoro-6-methyl-1-[(E)-pent-3-enyl]benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 308.38 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-6-methyl-1-[(E)-pent-3-enyl]benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 103592589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).