4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid

C15H13NO5S — CID 53406861

IUPAC4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3ccccc3S2(O)O)cc1
InChIInChI=1S/C15H13NO5S/c17-14-12-3-1-2-4-13(12)22(20,21)16(14)9-10-5-7-11(8-6-10)15(18)19/h1-8,20-21H,9H2,(H,18,19)
InChIKeyVHBWMKBNJIIJRR-UHFFFAOYSA-N
MW319.34 g/mol
LogP3.07
Rot. Bonds3

About 4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid

4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid (PubChem CID 53406861) has the molecular formula C15H13NO5S and a molecular weight of 319.34 g/mol. Its IUPAC name is 4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid
PubChem CID53406861
Molecular FormulaC15H13NO5S
Molecular Weight319.34 g/mol
Exact Mass319.05
IUPAC Name4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3ccccc3S2(O)O)cc1
InChIInChI=1S/C15H13NO5S/c17-14-12-3-1-2-4-13(12)22(20,21)16(14)9-10-5-7-11(8-6-10)15(18)19/h1-8,20-21H,9H2,(H,18,19)
InChIKeyVHBWMKBNJIIJRR-UHFFFAOYSA-N
XLogP3.07
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]benzoate
CID 2951760
3-(1,3-Dihydro-isoindole-2-sulfonyl)-benzoic acid
CID 651438
4-[[(3-Oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoic acid
CID 155520585
methyl 4-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]benzoate
CID 802617
4-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]benzoic acid
CID 2197105
N-saccharinheaxnoic acid
CID 13059138
4-[(3-Oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid
CID 58011603
2-(3-Oxo-2,3-dihydro-1,2-benzothiazol-2-yl)-2-phenylacetic acid
CID 53214357
(z)-4-((5-Benzylidene-2,4-dioxothiazolidin-3-yl)methyl)benzoic acid
CID 18864296
4-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 49887211
Tert-butyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate
CID 118707404
1,1,3-Trioxo-2-(propan-2-yl)-2,3-dihydro-1lambda6,2-benzothiazole-6-carboxylic acid
CID 28259896

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid?
The IUPAC name of 4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid (CID 53406861) is 4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid is O=C(O)c1ccc(CN2C(=O)c3ccccc3S2(O)O)cc1.
What is the InChIKey of 4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid?
The InChIKey is VHBWMKBNJIIJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5S/c17-14-12-3-1-2-4-13(12)22(20,21)16(14)9-10-5-7-11(8-6-10)15(18)19/h1-8,20-21H,9H2,(H,18,19).
What are the key properties of 4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid?
4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid has a molecular weight of 319.34 g/mol, XLogP of 3.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid is sourced from PubChem (CID 53406861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).