2-[5-bromo-1-(2-prop-2-enylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid

C14H15BrN2O2S2 — CID 106431568

IUPAC2-[5-bromo-1-(2-prop-2-enylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESC=CCSCCn1c(SCC(=O)O)nc2cc(Br)ccc21
InChIInChI=1S/C14H15BrN2O2S2/c1-2-6-20-7-5-17-12-4-3-10(15)8-11(12)16-14(17)21-9-13(18)19/h2-4,8H,1,5-7,9H2,(H,18,19)
InChIKeyPGHHAJMWKOMXCC-UHFFFAOYSA-N
MW387.32 g/mol
LogP3.89
Rot. Bonds8

About 2-[5-bromo-1-(2-prop-2-enylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid

2-[5-bromo-1-(2-prop-2-enylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 106431568) has the molecular formula C14H15BrN2O2S2 and a molecular weight of 387.32 g/mol. Its IUPAC name is 2-[5-bromo-1-(2-prop-2-enylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-bromo-1-(2-prop-2-enylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID106431568
Molecular FormulaC14H15BrN2O2S2
Molecular Weight387.32 g/mol
Exact Mass385.98
IUPAC Name2-[5-bromo-1-(2-prop-2-enylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESC=CCSCCn1c(SCC(=O)O)nc2cc(Br)ccc21
InChIInChI=1S/C14H15BrN2O2S2/c1-2-6-20-7-5-17-12-4-3-10(15)8-11(12)16-14(17)21-9-13(18)19/h2-4,8H,1,5-7,9H2,(H,18,19)
InChIKeyPGHHAJMWKOMXCC-UHFFFAOYSA-N
XLogP3.89
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-bromo-1-(3-fluoropropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 114267011
2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43670376
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43220154
2-[1-(2-prop-2-ynylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106431624
2-(5-bromo-6-fluoro-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 66088036
2-[6-bromo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 65347347
2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid
CID 66080353
2-[5-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 43661278
2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 115407781
2-[1-(4-amino-4-oxobutyl)-5-chlorobenzimidazol-2-yl]sulfanylacetic acid
CID 60863617
2-[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43659624
2-[1-propyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 115501975

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-(2-prop-2-enylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-bromo-1-(2-prop-2-enylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid (CID 106431568) is 2-[5-bromo-1-(2-prop-2-enylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-bromo-1-(2-prop-2-enylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-bromo-1-(2-prop-2-enylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid is C=CCSCCn1c(SCC(=O)O)nc2cc(Br)ccc21.
What is the InChIKey of 2-[5-bromo-1-(2-prop-2-enylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is PGHHAJMWKOMXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S2/c1-2-6-20-7-5-17-12-4-3-10(15)8-11(12)16-14(17)21-9-13(18)19/h2-4,8H,1,5-7,9H2,(H,18,19).
What are the key properties of 2-[5-bromo-1-(2-prop-2-enylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[5-bromo-1-(2-prop-2-enylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 387.32 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-(2-prop-2-enylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 106431568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).