2-(benzylamino)-1,3-benzothiazole-6-carboxylic acid

C15H12N2O2S — CID 82549782

IUPAC2-(benzylamino)-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(NCc3ccccc3)sc2c1
InChIInChI=1S/C15H12N2O2S/c18-14(19)11-6-7-12-13(8-11)20-15(17-12)16-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)(H,18,19)
InChIKeyGDMJLBVPTLBQNK-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.61
Rot. Bonds4

About 2-(benzylamino)-1,3-benzothiazole-6-carboxylic acid

2-(benzylamino)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 82549782) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-(benzylamino)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(benzylamino)-1,3-benzothiazole-6-carboxylic acid
PubChem CID82549782
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name2-(benzylamino)-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(NCc3ccccc3)sc2c1
InChIInChI=1S/C15H12N2O2S/c18-14(19)11-6-7-12-13(8-11)20-15(17-12)16-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)(H,18,19)
InChIKeyGDMJLBVPTLBQNK-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

propyl 2-(benzylamino)-1,3-benzothiazole-6-carboxylate
CID 82549746
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
N,6-dibenzyl-1,3-benzothiazol-2-amine
CID 82548710
2-benzamido-1,3-benzothiazole-6-carboxylic acid
CID 19622650
N-benzyl-6-ethylsulfonyl-1,3-benzothiazol-2-amine
CID 82549061
2-(carbamoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348728
N-benzyl-2-methyl-1,3-benzothiazole-6-carboxamide
CID 3154693
2-(4-methylpentanoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348587
N-benzyl-6-(4-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 102448175
4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide
CID 87079051
2-(1,3-benzodioxol-5-ylmethylamino)-N-phenyl-1,3-benzothiazole-6-carboxamide
CID 117093085
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylic acid
CID 2756763

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-(benzylamino)-1,3-benzothiazole-6-carboxylic acid (CID 82549782) is 2-(benzylamino)-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-(benzylamino)-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-(benzylamino)-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(NCc3ccccc3)sc2c1.
What is the InChIKey of 2-(benzylamino)-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is GDMJLBVPTLBQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c18-14(19)11-6-7-12-13(8-11)20-15(17-12)16-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)(H,18,19).
What are the key properties of 2-(benzylamino)-1,3-benzothiazole-6-carboxylic acid?
2-(benzylamino)-1,3-benzothiazole-6-carboxylic 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 2-(benzylamino)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 82549782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).