2-(azocan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

C14H20N2OS — CID 62757458

IUPAC2-(azocan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(N3CCCCCCC3)sc21
InChIInChI=1S/C14H20N2OS/c17-12-8-6-7-11-13(12)18-14(15-11)16-9-4-2-1-3-5-10-16/h1-10H2
InChIKeyHMGPEXWHCCXTFH-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.43
Rot. Bonds1

About 2-(azocan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

2-(azocan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 62757458) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-(azocan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(azocan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID62757458
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name2-(azocan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(N3CCCCCCC3)sc21
InChIInChI=1S/C14H20N2OS/c17-12-8-6-7-11-13(12)18-14(15-11)16-9-4-2-1-3-5-10-16/h1-10H2
InChIKeyHMGPEXWHCCXTFH-UHFFFAOYSA-N
XLogP3.43
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-(azocan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 62757458) is 2-(azocan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-(azocan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-(azocan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is O=C1CCCc2nc(N3CCCCCCC3)sc21.
What is the InChIKey of 2-(azocan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is HMGPEXWHCCXTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c17-12-8-6-7-11-13(12)18-14(15-11)16-9-4-2-1-3-5-10-16/h1-10H2.
What are the key properties of 2-(azocan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-(azocan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 264.39 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 62757458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).