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

C15H12N2O2S — CID 66354212

IUPAC3-[(2,1-benzothiazol-3-ylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2snc3ccccc23)c1
InChIInChI=1S/C15H12N2O2S/c18-15(19)11-5-3-4-10(8-11)9-16-14-12-6-1-2-7-13(12)17-20-14/h1-8,16H,9H2,(H,18,19)
InChIKeyYBAFDTMYQAIJAT-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.61
Rot. Bonds4

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

3-[(2,1-benzothiazol-3-ylamino)methyl]benzoic acid (PubChem CID 66354212) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-[(2,1-benzothiazol-3-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2,1-benzothiazol-3-ylamino)methyl]benzoic acid
PubChem CID66354212
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name3-[(2,1-benzothiazol-3-ylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2snc3ccccc23)c1
InChIInChI=1S/C15H12N2O2S/c18-15(19)11-5-3-4-10(8-11)9-16-14-12-6-1-2-7-13(12)17-20-14/h1-8,16H,9H2,(H,18,19)
InChIKeyYBAFDTMYQAIJAT-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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Related Compounds

3-(2,1-benzothiazol-3-ylamino)benzoic acid
CID 66355903
N-[(3-aminophenyl)methyl]-2,1-benzothiazol-3-amine
CID 66356587
3-[[(2-chloroquinazolin-4-yl)amino]methyl]benzoic acid
CID 173357452
3-[[(3-chloroquinoxalin-2-yl)amino]methyl]benzoic acid
CID 108778334
3-[[(2-anilinoacetyl)amino]methyl]benzoic acid
CID 61161502
2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
3-[[[2-(2-hydroxyphenyl)acetyl]amino]methyl]benzoic acid
CID 80722615
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid
CID 61162466
3-[(3,3,3-trifluoropropanoylamino)methyl]benzoic acid
CID 60894410

Frequently Asked Questions

What is the IUPAC name of 3-[(2,1-benzothiazol-3-ylamino)methyl]benzoic acid?
The IUPAC name of 3-[(2,1-benzothiazol-3-ylamino)methyl]benzoic acid (CID 66354212) is 3-[(2,1-benzothiazol-3-ylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(2,1-benzothiazol-3-ylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(2,1-benzothiazol-3-ylamino)methyl]benzoic acid is O=C(O)c1cccc(CNc2snc3ccccc23)c1.
What is the InChIKey of 3-[(2,1-benzothiazol-3-ylamino)methyl]benzoic acid?
The InChIKey is YBAFDTMYQAIJAT-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)17-20-14/h1-8,16H,9H2,(H,18,19).
What are the key properties of 3-[(2,1-benzothiazol-3-ylamino)methyl]benzoic acid?
3-[(2,1-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-[(2,1-benzothiazol-3-ylamino)methyl]benzoic acid is sourced from PubChem (CID 66354212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).