3-(1,3-benzothiazol-2-yl)-5-methyl-1,4-thiazinane 1-oxide

C12H14N2OS2 — CID 66218429

IUPAC3-(1,3-benzothiazol-2-yl)-5-methyl-1,4-thiazinane 1-oxide
SMILESCC1CS(=O)CC(c2nc3ccccc3s2)N1
InChIInChI=1S/C12H14N2OS2/c1-8-6-17(15)7-10(13-8)12-14-9-4-2-3-5-11(9)16-12/h2-5,8,10,13H,6-7H2,1H3
InChIKeyXKFKEVOVFZKPBH-UHFFFAOYSA-N
MW266.39 g/mol
LogP2.08
Rot. Bonds1

About 3-(1,3-benzothiazol-2-yl)-5-methyl-1,4-thiazinane 1-oxide

3-(1,3-benzothiazol-2-yl)-5-methyl-1,4-thiazinane 1-oxide (PubChem CID 66218429) has the molecular formula C12H14N2OS2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-5-methyl-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-5-methyl-1,4-thiazinane 1-oxide
PubChem CID66218429
Molecular FormulaC12H14N2OS2
Molecular Weight266.39 g/mol
Exact Mass266.05
IUPAC Name3-(1,3-benzothiazol-2-yl)-5-methyl-1,4-thiazinane 1-oxide
SMILESCC1CS(=O)CC(c2nc3ccccc3s2)N1
InChIInChI=1S/C12H14N2OS2/c1-8-6-17(15)7-10(13-8)12-14-9-4-2-3-5-11(9)16-12/h2-5,8,10,13H,6-7H2,1H3
InChIKeyXKFKEVOVFZKPBH-UHFFFAOYSA-N
XLogP2.08
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1,3-benzothiazol-2-yl)-2-methyl-1,4-thiazinane 1-oxide
CID 66244127
2-(3-methyloxiran-2-yl)-1,3-benzothiazole
CID 72744188
5-(1,3-benzothiazol-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
CID 65171374
2-(2,3-dihydro-1H-indol-2-yl)-1,3-benzothiazole
CID 43196878
(3R)-3-(1,3-benzothiazol-2-yl)morpholine
CID 96788923
cis-(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid
CID 51674035
2-(2,5-dimethylcyclohex-3-en-1-yl)-1,3-benzothiazole
CID 118351557
4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899
(2S)-3-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 66838715
2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-benzothiazole
CID 15442374
3-(1,3-benzothiazol-2-yl)cyclobutan-1-amine
CID 116999894
3-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
CID 103551576

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-5-methyl-1,4-thiazinane 1-oxide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-5-methyl-1,4-thiazinane 1-oxide (CID 66218429) is 3-(1,3-benzothiazol-2-yl)-5-methyl-1,4-thiazinane 1-oxide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-5-methyl-1,4-thiazinane 1-oxide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-5-methyl-1,4-thiazinane 1-oxide is CC1CS(=O)CC(c2nc3ccccc3s2)N1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-5-methyl-1,4-thiazinane 1-oxide?
The InChIKey is XKFKEVOVFZKPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS2/c1-8-6-17(15)7-10(13-8)12-14-9-4-2-3-5-11(9)16-12/h2-5,8,10,13H,6-7H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-5-methyl-1,4-thiazinane 1-oxide?
3-(1,3-benzothiazol-2-yl)-5-methyl-1,4-thiazinane 1-oxide has a molecular weight of 266.39 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-5-methyl-1,4-thiazinane 1-oxide is sourced from PubChem (CID 66218429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).