3-[(1,2-benzothiazol-3-ylamino)methyl]benzoic acid

C15H12N2O2S — CID 156786541

IUPAC3-[(1,2-benzothiazol-3-ylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2nsc3ccccc23)c1
InChIInChI=1S/C15H12N2O2S/c18-15(19)11-5-3-4-10(8-11)9-16-14-12-6-1-2-7-13(12)20-17-14/h1-8H,9H2,(H,16,17)(H,18,19)
InChIKeyHLKOEWMYKRYOLS-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.61
Rot. Bonds4

About 3-[(1,2-benzothiazol-3-ylamino)methyl]benzoic acid

3-[(1,2-benzothiazol-3-ylamino)methyl]benzoic acid (PubChem CID 156786541) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-[(1,2-benzothiazol-3-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(1,2-benzothiazol-3-ylamino)methyl]benzoic acid
PubChem CID156786541
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name3-[(1,2-benzothiazol-3-ylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2nsc3ccccc23)c1
InChIInChI=1S/C15H12N2O2S/c18-15(19)11-5-3-4-10(8-11)9-16-14-12-6-1-2-7-13(12)20-17-14/h1-8H,9H2,(H,16,17)(H,18,19)
InChIKeyHLKOEWMYKRYOLS-UHFFFAOYSA-N
XLogP3.61
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,2-benzothiazol-3-ylamino)methyl]benzoic acid?
The IUPAC name of 3-[(1,2-benzothiazol-3-ylamino)methyl]benzoic acid (CID 156786541) is 3-[(1,2-benzothiazol-3-ylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(1,2-benzothiazol-3-ylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(1,2-benzothiazol-3-ylamino)methyl]benzoic acid is O=C(O)c1cccc(CNc2nsc3ccccc23)c1.
What is the InChIKey of 3-[(1,2-benzothiazol-3-ylamino)methyl]benzoic acid?
The InChIKey is HLKOEWMYKRYOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c18-15(19)11-5-3-4-10(8-11)9-16-14-12-6-1-2-7-13(12)20-17-14/h1-8H,9H2,(H,16,17)(H,18,19).
What are the key properties of 3-[(1,2-benzothiazol-3-ylamino)methyl]benzoic acid?
3-[(1,2-benzothiazol-3-ylamino)methyl]benzoic acid has a molecular weight of 284.34 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,2-benzothiazol-3-ylamino)methyl]benzoic acid is sourced from PubChem (CID 156786541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).