2-[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-iodobenzimidazol-2-yl]sulfanylacetic acid

C13H14IN3O3S — CID 66080383

IUPAC2-[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-iodobenzimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)(C(N)=O)n1c(SCC(=O)O)nc2cc(I)ccc21
InChIInChI=1S/C13H14IN3O3S/c1-13(2,11(15)20)17-9-4-3-7(14)5-8(9)16-12(17)21-6-10(18)19/h3-5H,6H2,1-2H3,(H2,15,20)(H,18,19)
InChIKeyAAEDSVMBMFXSNQ-UHFFFAOYSA-N
MW419.24 g/mol
LogP2.04
Rot. Bonds5

About 2-[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-iodobenzimidazol-2-yl]sulfanylacetic acid

2-[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-iodobenzimidazol-2-yl]sulfanylacetic acid (PubChem CID 66080383) has the molecular formula C13H14IN3O3S and a molecular weight of 419.24 g/mol. Its IUPAC name is 2-[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-iodobenzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-iodobenzimidazol-2-yl]sulfanylacetic acid
PubChem CID66080383
Molecular FormulaC13H14IN3O3S
Molecular Weight419.24 g/mol
Exact Mass418.98
IUPAC Name2-[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-iodobenzimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)(C(N)=O)n1c(SCC(=O)O)nc2cc(I)ccc21
InChIInChI=1S/C13H14IN3O3S/c1-13(2,11(15)20)17-9-4-3-7(14)5-8(9)16-12(17)21-6-10(18)19/h3-5H,6H2,1-2H3,(H2,15,20)(H,18,19)
InChIKeyAAEDSVMBMFXSNQ-UHFFFAOYSA-N
XLogP2.04
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.24
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66082535
2-[5-iodo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66081543
2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid
CID 66080353
2-[5-fluoro-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 43661349
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-(1-cyclohexyl-5-iodobenzimidazol-2-yl)sulfanylacetic acid
CID 66080161
2-[5-iodo-1-(1-methylpyrazol-4-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 79781379
2-(5-iodo-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 66352612
2-[1-(2-amino-2-oxoethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 43661232
2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 84617334
2-[5-fluoro-6-methyl-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 103592566

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-iodobenzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-iodobenzimidazol-2-yl]sulfanylacetic acid (CID 66080383) is 2-[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-iodobenzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-iodobenzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-iodobenzimidazol-2-yl]sulfanylacetic acid is CC(C)(C(N)=O)n1c(SCC(=O)O)nc2cc(I)ccc21.
What is the InChIKey of 2-[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-iodobenzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is AAEDSVMBMFXSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3O3S/c1-13(2,11(15)20)17-9-4-3-7(14)5-8(9)16-12(17)21-6-10(18)19/h3-5H,6H2,1-2H3,(H2,15,20)(H,18,19).
What are the key properties of 2-[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-iodobenzimidazol-2-yl]sulfanylacetic acid?
2-[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-iodobenzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 419.24 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-iodobenzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 66080383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).