2-(2-pyridin-4-yl-1,3-benzothiazol-6-yl)acetic acid

C14H10N2O2S — CID 39105403

IUPAC2-(2-pyridin-4-yl-1,3-benzothiazol-6-yl)acetic acid
SMILESO=C(O)Cc1ccc2nc(-c3ccncc3)sc2c1
InChIInChI=1S/C14H10N2O2S/c17-13(18)8-9-1-2-11-12(7-9)19-14(16-11)10-3-5-15-6-4-10/h1-7H,8H2,(H,17,18)
InChIKeyYPVINQYRSSXIHV-UHFFFAOYSA-N
MW270.31 g/mol
LogP2.99
Rot. Bonds3

About 2-(2-pyridin-4-yl-1,3-benzothiazol-6-yl)acetic acid

2-(2-pyridin-4-yl-1,3-benzothiazol-6-yl)acetic acid (PubChem CID 39105403) has the molecular formula C14H10N2O2S and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-(2-pyridin-4-yl-1,3-benzothiazol-6-yl)acetic acid.

Molecular Properties

Compound Name2-(2-pyridin-4-yl-1,3-benzothiazol-6-yl)acetic acid
PubChem CID39105403
Molecular FormulaC14H10N2O2S
Molecular Weight270.31 g/mol
Exact Mass270.05
IUPAC Name2-(2-pyridin-4-yl-1,3-benzothiazol-6-yl)acetic acid
SMILESO=C(O)Cc1ccc2nc(-c3ccncc3)sc2c1
InChIInChI=1S/C14H10N2O2S/c17-13(18)8-9-1-2-11-12(7-9)19-14(16-11)10-3-5-15-6-4-10/h1-7H,8H2,(H,17,18)
InChIKeyYPVINQYRSSXIHV-UHFFFAOYSA-N
XLogP2.99
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105357
2-[2-(furan-2-yl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105332
2-[4-(carboxymethyl)phenyl]acetic acid;4-pyridin-4-ylpyridine
CID 139087682
ethyl 2-pyridin-4-yl-1,3-benzothiazole-6-carboxylate
CID 95909727
2-[2-(2-methoxyethyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105314
4-[6-(4-pyridin-3-ylbutyl)-1,3-benzothiazol-2-yl]benzoic acid
CID 89482235
2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid
CID 29247596
2-[2-(propanoylamino)-1,3-benzothiazol-6-yl]acetic acid
CID 29247510
6-ethyl-2-phenyl-1,3-benzothiazole
CID 54858915
2-(4-fluoro-3-pyridin-4-ylphenyl)acetic acid
CID 46315783
2-(2-phenyl-1,3-benzothiazol-5-yl)acetate
CID 5092860
2-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 50849830

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-4-yl-1,3-benzothiazol-6-yl)acetic acid?
The IUPAC name of 2-(2-pyridin-4-yl-1,3-benzothiazol-6-yl)acetic acid (CID 39105403) is 2-(2-pyridin-4-yl-1,3-benzothiazol-6-yl)acetic acid.
What is the SMILES notation for 2-(2-pyridin-4-yl-1,3-benzothiazol-6-yl)acetic acid?
The canonical SMILES for 2-(2-pyridin-4-yl-1,3-benzothiazol-6-yl)acetic acid is O=C(O)Cc1ccc2nc(-c3ccncc3)sc2c1.
What is the InChIKey of 2-(2-pyridin-4-yl-1,3-benzothiazol-6-yl)acetic acid?
The InChIKey is YPVINQYRSSXIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2S/c17-13(18)8-9-1-2-11-12(7-9)19-14(16-11)10-3-5-15-6-4-10/h1-7H,8H2,(H,17,18).
What are the key properties of 2-(2-pyridin-4-yl-1,3-benzothiazol-6-yl)acetic acid?
2-(2-pyridin-4-yl-1,3-benzothiazol-6-yl)acetic acid has a molecular weight of 270.31 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyridin-4-yl-1,3-benzothiazol-6-yl)acetic acid is sourced from PubChem (CID 39105403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).