6-(benzenesulfonylmethyl)-1,3-benzothiazol-2-amine

C14H12N2O2S2 — CID 20983952

IUPAC6-(benzenesulfonylmethyl)-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(CS(=O)(=O)c3ccccc3)cc2s1
InChIInChI=1S/C14H12N2O2S2/c15-14-16-12-7-6-10(8-13(12)19-14)9-20(17,18)11-4-2-1-3-5-11/h1-8H,9H2,(H2,15,16)
InChIKeyPYYTVXOHCBGWEX-UHFFFAOYSA-N
MW304.40 g/mol
LogP2.85
Rot. Bonds3

About 6-(benzenesulfonylmethyl)-1,3-benzothiazol-2-amine

6-(benzenesulfonylmethyl)-1,3-benzothiazol-2-amine (PubChem CID 20983952) has the molecular formula C14H12N2O2S2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 6-(benzenesulfonylmethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-(benzenesulfonylmethyl)-1,3-benzothiazol-2-amine
PubChem CID20983952
Molecular FormulaC14H12N2O2S2
Molecular Weight304.40 g/mol
Exact Mass304.03
IUPAC Name6-(benzenesulfonylmethyl)-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(CS(=O)(=O)c3ccccc3)cc2s1
InChIInChI=1S/C14H12N2O2S2/c15-14-16-12-7-6-10(8-13(12)19-14)9-20(17,18)11-4-2-1-3-5-11/h1-8H,9H2,(H2,15,16)
InChIKeyPYYTVXOHCBGWEX-UHFFFAOYSA-N
XLogP2.85
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1,3-benzothiazole-6-sulfonyl fluoride
CID 130156167
5-(benzenesulfonyl)-1,3-benzothiazol-2-amine
CID 23166449
(2-amino-1,3-benzothiazol-6-yl)methanol;nitro benzoate
CID 174743674
4-(benzenesulfonylmethyl)-1,2-dichlorobenzene
CID 10968615
6-methylsulfonyl-1,3-benzothiazol-2-amine;hydrochloride
CID 53433226
6-(2-methylpropyl)-1,3-benzothiazol-2-amine
CID 20771989
6-(ethylaminomethyl)-1,3-benzothiazol-2-amine
CID 65348658
6-propan-2-ylsulfonyl-1,3-benzothiazol-2-amine
CID 82549906
6-(2-ethylbutyl)-1,3-benzothiazol-2-amine
CID 118873963
2-[(2-amino-1,3-benzothiazol-6-yl)methyl]butanoic acid
CID 116999798
4-(2-amino-1,3-benzothiazol-6-yl)-3,3-dimethylbutanoic acid
CID 116999762
6-N-phenyl-1,3-benzothiazole-2,6-diamine
CID 21455645

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonylmethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-(benzenesulfonylmethyl)-1,3-benzothiazol-2-amine (CID 20983952) is 6-(benzenesulfonylmethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-(benzenesulfonylmethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-(benzenesulfonylmethyl)-1,3-benzothiazol-2-amine is Nc1nc2ccc(CS(=O)(=O)c3ccccc3)cc2s1.
What is the InChIKey of 6-(benzenesulfonylmethyl)-1,3-benzothiazol-2-amine?
The InChIKey is PYYTVXOHCBGWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S2/c15-14-16-12-7-6-10(8-13(12)19-14)9-20(17,18)11-4-2-1-3-5-11/h1-8H,9H2,(H2,15,16).
What are the key properties of 6-(benzenesulfonylmethyl)-1,3-benzothiazol-2-amine?
6-(benzenesulfonylmethyl)-1,3-benzothiazol-2-amine has a molecular weight of 304.40 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonylmethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 20983952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).