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

C15H11NO3S — CID 58011603

IUPAC4-[(3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2sc3ccccc3c2=O)cc1
InChIInChI=1S/C15H11NO3S/c17-14-12-3-1-2-4-13(12)20-16(14)9-10-5-7-11(8-6-10)15(18)19/h1-8H,9H2,(H,18,19)
InChIKeyMTHLHNXONOGHBP-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.81
Rot. Bonds3

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

4-[(3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid (PubChem CID 58011603) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is 4-[(3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid
PubChem CID58011603
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Name4-[(3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2sc3ccccc3c2=O)cc1
InChIInChI=1S/C15H11NO3S/c17-14-12-3-1-2-4-13(12)20-16(14)9-10-5-7-11(8-6-10)15(18)19/h1-8H,9H2,(H,18,19)
InChIKeyMTHLHNXONOGHBP-UHFFFAOYSA-N
XLogP2.81
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-Oxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanoic acid
CID 462934
ethyl 4-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]benzoate
CID 2951760
2-(1-Benzyl-2,5-dioxo-pyrrolidin-3-ylsulfanyl)-benzoic acid
CID 2883971
4-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid
CID 747553
4-((2-Oxopyrrolidin-1-yl)methyl)benzoic acid
CID 4962200
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
4-(3-Benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoic acid
CID 562753
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
3-(3-Oxo-2,3-dihydro-1,2-benzothiazol-2-yl)propanoic acid
CID 30031570
4-[(E)-(3-benzyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 1778937

Frequently Asked Questions

What is the IUPAC name of 4-[(3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid?
The IUPAC name of 4-[(3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid (CID 58011603) is 4-[(3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid is O=C(O)c1ccc(Cn2sc3ccccc3c2=O)cc1.
What is the InChIKey of 4-[(3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid?
The InChIKey is MTHLHNXONOGHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S/c17-14-12-3-1-2-4-13(12)20-16(14)9-10-5-7-11(8-6-10)15(18)19/h1-8H,9H2,(H,18,19).
What are the key properties of 4-[(3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid?
4-[(3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid has a molecular weight of 285.32 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid is sourced from PubChem (CID 58011603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).