2-oxo-3-[5-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethyl]-2-pyridinyl]propanoic acid

C17H14N2O4S — CID 91140712

IUPAC2-oxo-3-[5-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethyl]-2-pyridinyl]propanoic acid
SMILESO=C(O)C(=O)Cc1ccc(CCc2ccc3[nH]c(=O)sc3c2)cn1
InChIInChI=1S/C17H14N2O4S/c20-14(16(21)22)8-12-5-3-11(9-18-12)2-1-10-4-6-13-15(7-10)24-17(23)19-13/h3-7,9H,1-2,8H2,(H,19,23)(H,21,22)
InChIKeyAZJCAEGYHFVVIC-UHFFFAOYSA-N
MW342.38 g/mol
LogP1.97
Rot. Bonds6

About 2-oxo-3-[5-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethyl]-2-pyridinyl]propanoic acid

2-oxo-3-[5-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethyl]-2-pyridinyl]propanoic acid (PubChem CID 91140712) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 2-oxo-3-[5-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethyl]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2-oxo-3-[5-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethyl]-2-pyridinyl]propanoic acid
PubChem CID91140712
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name2-oxo-3-[5-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethyl]-2-pyridinyl]propanoic acid
SMILESO=C(O)C(=O)Cc1ccc(CCc2ccc3[nH]c(=O)sc3c2)cn1
InChIInChI=1S/C17H14N2O4S/c20-14(16(21)22)8-12-5-3-11(9-18-12)2-1-10-4-6-13-15(7-10)24-17(23)19-13/h3-7,9H,1-2,8H2,(H,19,23)(H,21,22)
InChIKeyAZJCAEGYHFVVIC-UHFFFAOYSA-N
XLogP1.97
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6-(pyridine-3-carbonyl)-3H-1,3-benzothiazol-2-one
CID 10038032
6-(pyridine-2-carbonyl)-3H-1,3-benzothiazol-2-one
CID 70035625
11-[2-(Pyridin-4-ylmethylidene)-1,3-benzothiazol-3-yl]undecanoic acid
CID 70246811
3-(2-oxo-3H-1,3-benzothiazol-6-yl)pyridine-2-carboxylic acid
CID 122654442
(Z)-2-hydroxy-3-[5-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethyl]-2-pyridinyl]prop-2-enoic acid
CID 136182099
6-(pyridine-4-carbonyl)-3H-1,3-benzothiazol-2-one
CID 171827399
11-[(2Z)-2-(pyridin-4-ylmethylidene)-1,3-benzothiazol-3-yl]undecanoic acid
CID 9844467

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-[5-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethyl]-2-pyridinyl]propanoic acid?
The IUPAC name of 2-oxo-3-[5-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethyl]-2-pyridinyl]propanoic acid (CID 91140712) is 2-oxo-3-[5-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethyl]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 2-oxo-3-[5-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethyl]-2-pyridinyl]propanoic acid?
The canonical SMILES for 2-oxo-3-[5-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethyl]-2-pyridinyl]propanoic acid is O=C(O)C(=O)Cc1ccc(CCc2ccc3[nH]c(=O)sc3c2)cn1.
What is the InChIKey of 2-oxo-3-[5-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethyl]-2-pyridinyl]propanoic acid?
The InChIKey is AZJCAEGYHFVVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c20-14(16(21)22)8-12-5-3-11(9-18-12)2-1-10-4-6-13-15(7-10)24-17(23)19-13/h3-7,9H,1-2,8H2,(H,19,23)(H,21,22).
What are the key properties of 2-oxo-3-[5-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethyl]-2-pyridinyl]propanoic acid?
2-oxo-3-[5-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethyl]-2-pyridinyl]propanoic acid has a molecular weight of 342.38 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-[5-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 91140712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).