2-(benzenesulfonylmethyl)-1,3-benzothiazole

C14H11NO2S2 — CID 2384408

IUPAC2-(benzenesulfonylmethyl)-1,3-benzothiazole
SMILESO=S(=O)(Cc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C14H11NO2S2/c16-19(17,11-6-2-1-3-7-11)10-14-15-12-8-4-5-9-13(12)18-14/h1-9H,10H2
InChIKeyVRTSFSLTEVKSAY-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.27
Rot. Bonds3

About 2-(benzenesulfonylmethyl)-1,3-benzothiazole

2-(benzenesulfonylmethyl)-1,3-benzothiazole (PubChem CID 2384408) has the molecular formula C14H11NO2S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-1,3-benzothiazole
PubChem CID2384408
Molecular FormulaC14H11NO2S2
Molecular Weight289.38 g/mol
Exact Mass289.02
IUPAC Name2-(benzenesulfonylmethyl)-1,3-benzothiazole
SMILESO=S(=O)(Cc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C14H11NO2S2/c16-19(17,11-6-2-1-3-7-11)10-14-15-12-8-4-5-9-13(12)18-14/h1-9H,10H2
InChIKeyVRTSFSLTEVKSAY-UHFFFAOYSA-N
XLogP3.27
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-1,3-benzothiazole?
The IUPAC name of 2-(benzenesulfonylmethyl)-1,3-benzothiazole (CID 2384408) is 2-(benzenesulfonylmethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-1,3-benzothiazole?
The canonical SMILES for 2-(benzenesulfonylmethyl)-1,3-benzothiazole is O=S(=O)(Cc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-1,3-benzothiazole?
The InChIKey is VRTSFSLTEVKSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S2/c16-19(17,11-6-2-1-3-7-11)10-14-15-12-8-4-5-9-13(12)18-14/h1-9H,10H2.
What are the key properties of 2-(benzenesulfonylmethyl)-1,3-benzothiazole?
2-(benzenesulfonylmethyl)-1,3-benzothiazole has a molecular weight of 289.38 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-1,3-benzothiazole is sourced from PubChem (CID 2384408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).