4-hydroxy-1,3-benzothiazole-6-carboxylic acid

C8H5NO3S — CID 84665931

IUPAC4-hydroxy-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1cc(O)c2ncsc2c1
InChIInChI=1S/C8H5NO3S/c10-5-1-4(8(11)12)2-6-7(5)9-3-13-6/h1-3,10H,(H,11,12)
InChIKeyMWWKHNKVRQVBNM-UHFFFAOYSA-N
MW195.20 g/mol
LogP1.70
Rot. Bonds1

About 4-hydroxy-1,3-benzothiazole-6-carboxylic acid

4-hydroxy-1,3-benzothiazole-6-carboxylic acid (PubChem CID 84665931) has the molecular formula C8H5NO3S and a molecular weight of 195.20 g/mol. Its IUPAC name is 4-hydroxy-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1,3-benzothiazole-6-carboxylic acid
PubChem CID84665931
Molecular FormulaC8H5NO3S
Molecular Weight195.20 g/mol
Exact Mass195.00
IUPAC Name4-hydroxy-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1cc(O)c2ncsc2c1
InChIInChI=1S/C8H5NO3S/c10-5-1-4(8(11)12)2-6-7(5)9-3-13-6/h1-3,10H,(H,11,12)
InChIKeyMWWKHNKVRQVBNM-UHFFFAOYSA-N
XLogP1.70
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-1,3-benzothiazole-6-carboxylic acid
CID 84679918
6-fluoro-1,3-benzothiazole-4-carboxylic acid
CID 67467360
3,4,5-trihydroxybenzoic acid
CID 370
silver;3,4,5-trihydroxybenzoic acid
CID 87285421
benzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid
CID 174934845
CID 173368262
CID 173368262
silane;3,4,5-trihydroxybenzoic acid
CID 174840630
benzo[e][1,3]benzothiazol-5-ol
CID 57422148
bismuthane;copper;3,4,5-trihydroxybenzoic acid
CID 175210163
strontium;hydride;3,4,5-trihydroxybenzoic acid
CID 173029021
magnesium;hydride;3,4,5-trihydroxybenzoic acid
CID 173071823
4-amino-3,5-dihydroxybenzoic acid
CID 51346171

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 4-hydroxy-1,3-benzothiazole-6-carboxylic acid (CID 84665931) is 4-hydroxy-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 4-hydroxy-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1cc(O)c2ncsc2c1.
What is the InChIKey of 4-hydroxy-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is MWWKHNKVRQVBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO3S/c10-5-1-4(8(11)12)2-6-7(5)9-3-13-6/h1-3,10H,(H,11,12).
What are the key properties of 4-hydroxy-1,3-benzothiazole-6-carboxylic acid?
4-hydroxy-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 195.20 g/mol, XLogP of 1.70, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 84665931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).