3-(1,4-thiazepan-4-yl)-1,2-benzothiazole 1,1-dioxide

C12H14N2O2S2 — CID 133269933

IUPAC3-(1,4-thiazepan-4-yl)-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(N2CCCSCC2)c2ccccc21
InChIInChI=1S/C12H14N2O2S2/c15-18(16)11-5-2-1-4-10(11)12(13-18)14-6-3-8-17-9-7-14/h1-2,4-5H,3,6-9H2
InChIKeyHZNJKZZYPMASAN-UHFFFAOYSA-N
MW282.39 g/mol
LogP1.57
Rot. Bonds

About 3-(1,4-thiazepan-4-yl)-1,2-benzothiazole 1,1-dioxide

3-(1,4-thiazepan-4-yl)-1,2-benzothiazole 1,1-dioxide (PubChem CID 133269933) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 3-(1,4-thiazepan-4-yl)-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-(1,4-thiazepan-4-yl)-1,2-benzothiazole 1,1-dioxide
PubChem CID133269933
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Name3-(1,4-thiazepan-4-yl)-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(N2CCCSCC2)c2ccccc21
InChIInChI=1S/C12H14N2O2S2/c15-18(16)11-5-2-1-4-10(11)12(13-18)14-6-3-8-17-9-7-14/h1-2,4-5H,3,6-9H2
InChIKeyHZNJKZZYPMASAN-UHFFFAOYSA-N
XLogP1.57
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-thiazepan-4-yl)-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-(1,4-thiazepan-4-yl)-1,2-benzothiazole 1,1-dioxide (CID 133269933) is 3-(1,4-thiazepan-4-yl)-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-(1,4-thiazepan-4-yl)-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-(1,4-thiazepan-4-yl)-1,2-benzothiazole 1,1-dioxide is O=S1(=O)N=C(N2CCCSCC2)c2ccccc21.
What is the InChIKey of 3-(1,4-thiazepan-4-yl)-1,2-benzothiazole 1,1-dioxide?
The InChIKey is HZNJKZZYPMASAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c15-18(16)11-5-2-1-4-10(11)12(13-18)14-6-3-8-17-9-7-14/h1-2,4-5H,3,6-9H2.
What are the key properties of 3-(1,4-thiazepan-4-yl)-1,2-benzothiazole 1,1-dioxide?
3-(1,4-thiazepan-4-yl)-1,2-benzothiazole 1,1-dioxide has a molecular weight of 282.39 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-thiazepan-4-yl)-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 133269933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).