2-[5,6-dichloro-2-(5-iodothiophen-3-yl)benzimidazol-1-yl]acetic acid

C13H7Cl2IN2O2S — CID 82005738

IUPAC2-[5,6-dichloro-2-(5-iodothiophen-3-yl)benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(-c2csc(I)c2)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C13H7Cl2IN2O2S/c14-7-2-9-10(3-8(7)15)18(4-12(19)20)13(17-9)6-1-11(16)21-5-6/h1-3,5H,4H2,(H,19,20)
InChIKeyTUXXHBCZTZGYAV-UHFFFAOYSA-N
MW453.09 g/mol
LogP4.76
Rot. Bonds3

About 2-[5,6-dichloro-2-(5-iodothiophen-3-yl)benzimidazol-1-yl]acetic acid

2-[5,6-dichloro-2-(5-iodothiophen-3-yl)benzimidazol-1-yl]acetic acid (PubChem CID 82005738) has the molecular formula C13H7Cl2IN2O2S and a molecular weight of 453.09 g/mol. Its IUPAC name is 2-[5,6-dichloro-2-(5-iodothiophen-3-yl)benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5,6-dichloro-2-(5-iodothiophen-3-yl)benzimidazol-1-yl]acetic acid
PubChem CID82005738
Molecular FormulaC13H7Cl2IN2O2S
Molecular Weight453.09 g/mol
Exact Mass451.87
IUPAC Name2-[5,6-dichloro-2-(5-iodothiophen-3-yl)benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(-c2csc(I)c2)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C13H7Cl2IN2O2S/c14-7-2-9-10(3-8(7)15)18(4-12(19)20)13(17-9)6-1-11(16)21-5-6/h1-3,5H,4H2,(H,19,20)
InChIKeyTUXXHBCZTZGYAV-UHFFFAOYSA-N
XLogP4.76
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.09
LogP ≤ 54.76
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-[2-(3-bicyclo[3.1.0]hexanyl)-5,6-dichlorobenzimidazol-1-yl]acetic acid
CID 82005743
2-[5,6-dichloro-2-(methylsulfanylmethyl)benzimidazol-1-yl]acetic acid
CID 82004596
2-[5,6-difluoro-2-(5-methylfuran-3-yl)benzimidazol-1-yl]acetic acid
CID 114821661
2-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]acetic acid
CID 82145200
2-[2-(3-chlorophenyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid
CID 94748134
3-[5,6-dichloro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]propanoic acid
CID 82005765
2-(2-phenyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetic acid
CID 94748982
2-[2-(4-aminophenyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid
CID 71683625
2-[2-(4-bromo-3-chlorophenyl)benzimidazol-1-yl]acetic acid
CID 81291998
2-[5,6-dichloro-2-(2-propoxyethyl)benzimidazol-1-yl]acetic acid
CID 82005605
5,6-dichloro-1-[4-(5,6-dichloro-2-methylbenzimidazol-1-yl)butyl]-2-methylbenzimidazole
CID 91737844
3-[5,6-dichloro-2-(thiadiazol-5-yl)benzimidazol-1-yl]propanoic acid
CID 82005897

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dichloro-2-(5-iodothiophen-3-yl)benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[5,6-dichloro-2-(5-iodothiophen-3-yl)benzimidazol-1-yl]acetic acid (CID 82005738) is 2-[5,6-dichloro-2-(5-iodothiophen-3-yl)benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5,6-dichloro-2-(5-iodothiophen-3-yl)benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[5,6-dichloro-2-(5-iodothiophen-3-yl)benzimidazol-1-yl]acetic acid is O=C(O)Cn1c(-c2csc(I)c2)nc2cc(Cl)c(Cl)cc21.
What is the InChIKey of 2-[5,6-dichloro-2-(5-iodothiophen-3-yl)benzimidazol-1-yl]acetic acid?
The InChIKey is TUXXHBCZTZGYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2IN2O2S/c14-7-2-9-10(3-8(7)15)18(4-12(19)20)13(17-9)6-1-11(16)21-5-6/h1-3,5H,4H2,(H,19,20).
What are the key properties of 2-[5,6-dichloro-2-(5-iodothiophen-3-yl)benzimidazol-1-yl]acetic acid?
2-[5,6-dichloro-2-(5-iodothiophen-3-yl)benzimidazol-1-yl]acetic acid has a molecular weight of 453.09 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-dichloro-2-(5-iodothiophen-3-yl)benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 82005738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).