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

C13H11IN4O2S — CID 79781379

IUPAC2-[5-iodo-1-(1-methylpyrazol-4-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCn1cc(-n2c(SCC(=O)O)nc3cc(I)ccc32)cn1
InChIInChI=1S/C13H11IN4O2S/c1-17-6-9(5-15-17)18-11-3-2-8(14)4-10(11)16-13(18)21-7-12(19)20/h2-6H,7H2,1H3,(H,19,20)
InChIKeyDJJZJUBSXFUHKP-UHFFFAOYSA-N
MW414.23 g/mol
LogP2.54
Rot. Bonds4

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

2-[5-iodo-1-(1-methylpyrazol-4-yl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 79781379) has the molecular formula C13H11IN4O2S and a molecular weight of 414.23 g/mol. Its IUPAC name is 2-[5-iodo-1-(1-methylpyrazol-4-yl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-iodo-1-(1-methylpyrazol-4-yl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID79781379
Molecular FormulaC13H11IN4O2S
Molecular Weight414.23 g/mol
Exact Mass413.96
IUPAC Name2-[5-iodo-1-(1-methylpyrazol-4-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCn1cc(-n2c(SCC(=O)O)nc3cc(I)ccc32)cn1
InChIInChI=1S/C13H11IN4O2S/c1-17-6-9(5-15-17)18-11-3-2-8(14)4-10(11)16-13(18)21-7-12(19)20/h2-6H,7H2,1H3,(H,19,20)
InChIKeyDJJZJUBSXFUHKP-UHFFFAOYSA-N
XLogP2.54
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.23
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(5-iodo-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 66352612
2-[6-bromo-3-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79781372
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-cyclohexyl-5-iodobenzimidazol-2-yl)sulfanylacetic acid
CID 66080161
2-[1-(4-iodophenyl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
CID 79271520
2-[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-iodobenzimidazol-2-yl]sulfanylacetic acid
CID 66080383
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-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66081543
2-(5-methyl-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 66352164
2-(5-fluoro-1-methylbenzimidazol-2-yl)sulfanylacetic acid
CID 43661245

Frequently Asked Questions

What is the IUPAC name of 2-[5-iodo-1-(1-methylpyrazol-4-yl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-iodo-1-(1-methylpyrazol-4-yl)benzimidazol-2-yl]sulfanylacetic acid (CID 79781379) is 2-[5-iodo-1-(1-methylpyrazol-4-yl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-iodo-1-(1-methylpyrazol-4-yl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-iodo-1-(1-methylpyrazol-4-yl)benzimidazol-2-yl]sulfanylacetic acid is Cn1cc(-n2c(SCC(=O)O)nc3cc(I)ccc32)cn1.
What is the InChIKey of 2-[5-iodo-1-(1-methylpyrazol-4-yl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is DJJZJUBSXFUHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN4O2S/c1-17-6-9(5-15-17)18-11-3-2-8(14)4-10(11)16-13(18)21-7-12(19)20/h2-6H,7H2,1H3,(H,19,20).
What are the key properties of 2-[5-iodo-1-(1-methylpyrazol-4-yl)benzimidazol-2-yl]sulfanylacetic acid?
2-[5-iodo-1-(1-methylpyrazol-4-yl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 414.23 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-iodo-1-(1-methylpyrazol-4-yl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 79781379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).