3-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid

C14H9NO3S — CID 25181200

IUPAC3-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid
SMILESO=C(O)c1cccc(-n2sc3ccccc3c2=O)c1
InChIInChI=1S/C14H9NO3S/c16-13-11-6-1-2-7-12(11)19-15(13)10-5-3-4-9(8-10)14(17)18/h1-8H,(H,17,18)
InChIKeyMDFQVMLKYIJOSR-UHFFFAOYSA-N
MW271.30 g/mol
LogP2.75
Rot. Bonds2

About 3-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid

3-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid (PubChem CID 25181200) has the molecular formula C14H9NO3S and a molecular weight of 271.30 g/mol. Its IUPAC name is 3-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid
PubChem CID25181200
Molecular FormulaC14H9NO3S
Molecular Weight271.30 g/mol
Exact Mass271.03
IUPAC Name3-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid
SMILESO=C(O)c1cccc(-n2sc3ccccc3c2=O)c1
InChIInChI=1S/C14H9NO3S/c16-13-11-6-1-2-7-12(11)19-15(13)10-5-3-4-9(8-10)14(17)18/h1-8H,(H,17,18)
InChIKeyMDFQVMLKYIJOSR-UHFFFAOYSA-N
XLogP2.75
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 692331
3-(2-Oxopyrrolidin-1-yl)benzoic acid
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F0270-0021
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N[(4MeOCO)Ph]benzoisothiazolone
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CID 2824963
3-(Benzoylamino)benzoic acid
CID 256617
3-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 764129
Methyl 3-(3-oxo-1,2-benzothiazol-2-yl)benzoate
CID 25067463
2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}benzoic acid
CID 3810088
2-{[1-(3,5-dimethylphenyl)-2,5-dioxotetrahydro-1H-pyrrol-3-yl]thio}benzoic acid
CID 2826435
3-{4-Oxo-5-[1-phenyl-meth-(Z)-ylidene]-2-thioxo-thiazolidin-3-yl}-benzoic acid
CID 1201219
3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 1712792

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid?
The IUPAC name of 3-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid (CID 25181200) is 3-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid.
What is the SMILES notation for 3-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid?
The canonical SMILES for 3-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid is O=C(O)c1cccc(-n2sc3ccccc3c2=O)c1.
What is the InChIKey of 3-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid?
The InChIKey is MDFQVMLKYIJOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO3S/c16-13-11-6-1-2-7-12(11)19-15(13)10-5-3-4-9(8-10)14(17)18/h1-8H,(H,17,18).
What are the key properties of 3-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid?
3-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid has a molecular weight of 271.30 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid is sourced from PubChem (CID 25181200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).