2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid

C14H17IN2O2S — CID 66080353

IUPAC2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid
SMILESCCCCCn1c(SCC(=O)O)nc2cc(I)ccc21
InChIInChI=1S/C14H17IN2O2S/c1-2-3-4-7-17-12-6-5-10(15)8-11(12)16-14(17)20-9-13(18)19/h5-6,8H,2-4,7,9H2,1H3,(H,18,19)
InChIKeyXVHIELAOQPBJBG-UHFFFAOYSA-N
MW404.27 g/mol
LogP4.01
Rot. Bonds7

About 2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid

2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid (PubChem CID 66080353) has the molecular formula C14H17IN2O2S and a molecular weight of 404.27 g/mol. Its IUPAC name is 2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid
PubChem CID66080353
Molecular FormulaC14H17IN2O2S
Molecular Weight404.27 g/mol
Exact Mass404.01
IUPAC Name2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid
SMILESCCCCCn1c(SCC(=O)O)nc2cc(I)ccc21
InChIInChI=1S/C14H17IN2O2S/c1-2-3-4-7-17-12-6-5-10(15)8-11(12)16-14(17)20-9-13(18)19/h5-6,8H,2-4,7,9H2,1H3,(H,18,19)
InChIKeyXVHIELAOQPBJBG-UHFFFAOYSA-N
XLogP4.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[3-(dimethylamino)propyl]-5-iodobenzimidazol-2-yl]sulfanylacetic acid
CID 66079960
2-[5-iodo-1-(4-methylpentyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66079792
2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66082535
2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 7063825
2-[5-iodo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66081543
2-[1-propyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 115501975
2-[5-bromo-1-(3-fluoropropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 114267011
2-[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-iodobenzimidazol-2-yl]sulfanylacetic acid
CID 66080383
2-[1-(4-amino-4-oxobutyl)-5-chlorobenzimidazol-2-yl]sulfanylacetic acid
CID 60863617
2-[5-iodo-1-(1-methylpyrazol-4-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 79781379
2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 84601695
2-(5-bromo-6-fluoro-1-propylbenzimidazol-2-yl)sulfanylacetic acid
CID 66087264

Frequently Asked Questions

What is the IUPAC name of 2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid (CID 66080353) is 2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid is CCCCCn1c(SCC(=O)O)nc2cc(I)ccc21.
What is the InChIKey of 2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid?
The InChIKey is XVHIELAOQPBJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O2S/c1-2-3-4-7-17-12-6-5-10(15)8-11(12)16-14(17)20-9-13(18)19/h5-6,8H,2-4,7,9H2,1H3,(H,18,19).
What are the key properties of 2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid?
2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid has a molecular weight of 404.27 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 66080353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).