3-[5,6-dichloro-2-(thiadiazol-5-yl)benzimidazol-1-yl]propanoic acid

C12H8Cl2N4O2S — CID 82005897

IUPAC3-[5,6-dichloro-2-(thiadiazol-5-yl)benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1c(-c2cnns2)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C12H8Cl2N4O2S/c13-6-3-8-9(4-7(6)14)18(2-1-11(19)20)12(16-8)10-5-15-17-21-10/h3-5H,1-2H2,(H,19,20)
InChIKeyCXIGSKZSTWNZIX-UHFFFAOYSA-N
MW343.20 g/mol
LogP3.34
Rot. Bonds4

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

3-[5,6-dichloro-2-(thiadiazol-5-yl)benzimidazol-1-yl]propanoic acid (PubChem CID 82005897) has the molecular formula C12H8Cl2N4O2S and a molecular weight of 343.20 g/mol. Its IUPAC name is 3-[5,6-dichloro-2-(thiadiazol-5-yl)benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5,6-dichloro-2-(thiadiazol-5-yl)benzimidazol-1-yl]propanoic acid
PubChem CID82005897
Molecular FormulaC12H8Cl2N4O2S
Molecular Weight343.20 g/mol
Exact Mass341.97
IUPAC Name3-[5,6-dichloro-2-(thiadiazol-5-yl)benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1c(-c2cnns2)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C12H8Cl2N4O2S/c13-6-3-8-9(4-7(6)14)18(2-1-11(19)20)12(16-8)10-5-15-17-21-10/h3-5H,1-2H2,(H,19,20)
InChIKeyCXIGSKZSTWNZIX-UHFFFAOYSA-N
XLogP3.34
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5,6-dichloro-2-(thiadiazol-5-yl)benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[5,6-dichloro-2-(thiadiazol-5-yl)benzimidazol-1-yl]propanoic acid (CID 82005897) is 3-[5,6-dichloro-2-(thiadiazol-5-yl)benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5,6-dichloro-2-(thiadiazol-5-yl)benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5,6-dichloro-2-(thiadiazol-5-yl)benzimidazol-1-yl]propanoic acid is O=C(O)CCn1c(-c2cnns2)nc2cc(Cl)c(Cl)cc21.
What is the InChIKey of 3-[5,6-dichloro-2-(thiadiazol-5-yl)benzimidazol-1-yl]propanoic acid?
The InChIKey is CXIGSKZSTWNZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N4O2S/c13-6-3-8-9(4-7(6)14)18(2-1-11(19)20)12(16-8)10-5-15-17-21-10/h3-5H,1-2H2,(H,19,20).
What are the key properties of 3-[5,6-dichloro-2-(thiadiazol-5-yl)benzimidazol-1-yl]propanoic acid?
3-[5,6-dichloro-2-(thiadiazol-5-yl)benzimidazol-1-yl]propanoic acid has a molecular weight of 343.20 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-dichloro-2-(thiadiazol-5-yl)benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 82005897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).