3-[5,6-difluoro-2-(thiadiazol-4-yl)benzimidazol-1-yl]propanoic acid

C12H8F2N4O2S — CID 65216110

IUPAC3-[5,6-difluoro-2-(thiadiazol-4-yl)benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1c(-c2csnn2)nc2cc(F)c(F)cc21
InChIInChI=1S/C12H8F2N4O2S/c13-6-3-8-10(4-7(6)14)18(2-1-11(19)20)12(15-8)9-5-21-17-16-9/h3-5H,1-2H2,(H,19,20)
InChIKeyLIDDIFVLZQCERR-UHFFFAOYSA-N
MW310.29 g/mol
LogP2.31
Rot. Bonds4

About 3-[5,6-difluoro-2-(thiadiazol-4-yl)benzimidazol-1-yl]propanoic acid

3-[5,6-difluoro-2-(thiadiazol-4-yl)benzimidazol-1-yl]propanoic acid (PubChem CID 65216110) has the molecular formula C12H8F2N4O2S and a molecular weight of 310.29 g/mol. Its IUPAC name is 3-[5,6-difluoro-2-(thiadiazol-4-yl)benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5,6-difluoro-2-(thiadiazol-4-yl)benzimidazol-1-yl]propanoic acid
PubChem CID65216110
Molecular FormulaC12H8F2N4O2S
Molecular Weight310.29 g/mol
Exact Mass310.03
IUPAC Name3-[5,6-difluoro-2-(thiadiazol-4-yl)benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1c(-c2csnn2)nc2cc(F)c(F)cc21
InChIInChI=1S/C12H8F2N4O2S/c13-6-3-8-10(4-7(6)14)18(2-1-11(19)20)12(15-8)9-5-21-17-16-9/h3-5H,1-2H2,(H,19,20)
InChIKeyLIDDIFVLZQCERR-UHFFFAOYSA-N
XLogP2.31
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5,6-difluoro-2-(thiadiazol-4-yl)benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[5,6-difluoro-2-(thiadiazol-4-yl)benzimidazol-1-yl]propanoic acid (CID 65216110) is 3-[5,6-difluoro-2-(thiadiazol-4-yl)benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5,6-difluoro-2-(thiadiazol-4-yl)benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5,6-difluoro-2-(thiadiazol-4-yl)benzimidazol-1-yl]propanoic acid is O=C(O)CCn1c(-c2csnn2)nc2cc(F)c(F)cc21.
What is the InChIKey of 3-[5,6-difluoro-2-(thiadiazol-4-yl)benzimidazol-1-yl]propanoic acid?
The InChIKey is LIDDIFVLZQCERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N4O2S/c13-6-3-8-10(4-7(6)14)18(2-1-11(19)20)12(15-8)9-5-21-17-16-9/h3-5H,1-2H2,(H,19,20).
What are the key properties of 3-[5,6-difluoro-2-(thiadiazol-4-yl)benzimidazol-1-yl]propanoic acid?
3-[5,6-difluoro-2-(thiadiazol-4-yl)benzimidazol-1-yl]propanoic acid has a molecular weight of 310.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-difluoro-2-(thiadiazol-4-yl)benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 65216110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).