2-[5-iodo-1-(4-methylpentyl)benzimidazol-2-yl]sulfanylacetic acid

C15H19IN2O2S — CID 66079792

IUPAC2-[5-iodo-1-(4-methylpentyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)CCCn1c(SCC(=O)O)nc2cc(I)ccc21
InChIInChI=1S/C15H19IN2O2S/c1-10(2)4-3-7-18-13-6-5-11(16)8-12(13)17-15(18)21-9-14(19)20/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,19,20)
InChIKeyPCZTWBLUCAJLLZ-UHFFFAOYSA-N
MW418.30 g/mol
LogP4.25
Rot. Bonds7

About 2-[5-iodo-1-(4-methylpentyl)benzimidazol-2-yl]sulfanylacetic acid

2-[5-iodo-1-(4-methylpentyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 66079792) has the molecular formula C15H19IN2O2S and a molecular weight of 418.30 g/mol. Its IUPAC name is 2-[5-iodo-1-(4-methylpentyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-iodo-1-(4-methylpentyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID66079792
Molecular FormulaC15H19IN2O2S
Molecular Weight418.30 g/mol
Exact Mass418.02
IUPAC Name2-[5-iodo-1-(4-methylpentyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)CCCn1c(SCC(=O)O)nc2cc(I)ccc21
InChIInChI=1S/C15H19IN2O2S/c1-10(2)4-3-7-18-13-6-5-11(16)8-12(13)17-15(18)21-9-14(19)20/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,19,20)
InChIKeyPCZTWBLUCAJLLZ-UHFFFAOYSA-N
XLogP4.25
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid
CID 66080353
2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66082535
2-[1-[3-(dimethylamino)propyl]-5-iodobenzimidazol-2-yl]sulfanylacetic acid
CID 66079960
2-[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43659624
2-[5-iodo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66081543
2-(chloromethyl)-5-iodo-1-(4-methylpentyl)benzimidazole
CID 66081071
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-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 7063825
2-[5-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104763079
2-[1-(2,3-dimethylbutyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 64599412
2-[1-(4-amino-4-oxobutyl)-5-chlorobenzimidazol-2-yl]sulfanylacetic acid
CID 60863617

Frequently Asked Questions

What is the IUPAC name of 2-[5-iodo-1-(4-methylpentyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-iodo-1-(4-methylpentyl)benzimidazol-2-yl]sulfanylacetic acid (CID 66079792) is 2-[5-iodo-1-(4-methylpentyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-iodo-1-(4-methylpentyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-iodo-1-(4-methylpentyl)benzimidazol-2-yl]sulfanylacetic acid is CC(C)CCCn1c(SCC(=O)O)nc2cc(I)ccc21.
What is the InChIKey of 2-[5-iodo-1-(4-methylpentyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is PCZTWBLUCAJLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IN2O2S/c1-10(2)4-3-7-18-13-6-5-11(16)8-12(13)17-15(18)21-9-14(19)20/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[5-iodo-1-(4-methylpentyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[5-iodo-1-(4-methylpentyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 418.30 g/mol, XLogP of 4.25, 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-(4-methylpentyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 66079792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).