3-[4-([1,3]thiazolo[3,2-a]benzimidazol-1-yl)phenyl]propanoic acid

C18H14N2O2S — CID 54018589

IUPAC3-[4-([1,3]thiazolo[3,2-a]benzimidazol-1-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2csc3nc4ccccc4n23)cc1
InChIInChI=1S/C18H14N2O2S/c21-17(22)10-7-12-5-8-13(9-6-12)16-11-23-18-19-14-3-1-2-4-15(14)20(16)18/h1-6,8-9,11H,7,10H2,(H,21,22)
InChIKeyKXIIKOOGRJJTAU-UHFFFAOYSA-N
MW322.39 g/mol
LogP4.23
Rot. Bonds4

About 3-[4-([1,3]thiazolo[3,2-a]benzimidazol-1-yl)phenyl]propanoic acid

3-[4-([1,3]thiazolo[3,2-a]benzimidazol-1-yl)phenyl]propanoic acid (PubChem CID 54018589) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-[4-([1,3]thiazolo[3,2-a]benzimidazol-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-([1,3]thiazolo[3,2-a]benzimidazol-1-yl)phenyl]propanoic acid
PubChem CID54018589
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Name3-[4-([1,3]thiazolo[3,2-a]benzimidazol-1-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2csc3nc4ccccc4n23)cc1
InChIInChI=1S/C18H14N2O2S/c21-17(22)10-7-12-5-8-13(9-6-12)16-11-23-18-19-14-3-1-2-4-15(14)20(16)18/h1-6,8-9,11H,7,10H2,(H,21,22)
InChIKeyKXIIKOOGRJJTAU-UHFFFAOYSA-N
XLogP4.23
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-[1,3]thiazolo[3,2-a]benzimidazole chloride
CID 21178978
3-phenyl-[1,3]thiazolo[2,3-b]quinazolin-5-one
CID 3569212
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
3-[4-(1H-benzimidazol-2-yl)phenyl]propanoic acid
CID 122561896
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 822003
7-hydroxy-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 135542318
lanthanum;3-phenylpropanoic acid
CID 174887955
1-([1,3]thiazolo[3,2-a]benzimidazol-1-yl)propan-2-amine
CID 82022987
3-[2-(2-phenylethyl)benzimidazol-1-yl]propanoic acid
CID 82144764
2-[6-(furan-2-yl)-3-phenylimidazo[2,1-b][1,3]thiazol-5-yl]acetic acid
CID 82062327
2-(3-phenylimidazo[2,1-b][1,3]thiazol-5-yl)acetic acid
CID 82062239

Frequently Asked Questions

What is the IUPAC name of 3-[4-([1,3]thiazolo[3,2-a]benzimidazol-1-yl)phenyl]propanoic acid?
The IUPAC name of 3-[4-([1,3]thiazolo[3,2-a]benzimidazol-1-yl)phenyl]propanoic acid (CID 54018589) is 3-[4-([1,3]thiazolo[3,2-a]benzimidazol-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-([1,3]thiazolo[3,2-a]benzimidazol-1-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-([1,3]thiazolo[3,2-a]benzimidazol-1-yl)phenyl]propanoic acid is O=C(O)CCc1ccc(-c2csc3nc4ccccc4n23)cc1.
What is the InChIKey of 3-[4-([1,3]thiazolo[3,2-a]benzimidazol-1-yl)phenyl]propanoic acid?
The InChIKey is KXIIKOOGRJJTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2S/c21-17(22)10-7-12-5-8-13(9-6-12)16-11-23-18-19-14-3-1-2-4-15(14)20(16)18/h1-6,8-9,11H,7,10H2,(H,21,22).
What are the key properties of 3-[4-([1,3]thiazolo[3,2-a]benzimidazol-1-yl)phenyl]propanoic acid?
3-[4-([1,3]thiazolo[3,2-a]benzimidazol-1-yl)phenyl]propanoic acid has a molecular weight of 322.39 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-([1,3]thiazolo[3,2-a]benzimidazol-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 54018589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).