2-(1,3-benzothiazol-2-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone

C15H17NOS3 — CID 115386024

IUPAC2-(1,3-benzothiazol-2-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone
SMILESCCC1SCCSC1C(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C15H17NOS3/c1-2-12-15(19-8-7-18-12)11(17)9-14-16-10-5-3-4-6-13(10)20-14/h3-6,12,15H,2,7-9H2,1H3
InChIKeyIFSYLFSTZXWRCW-UHFFFAOYSA-N
MW323.51 g/mol
LogP4.04
Rot. Bonds4

About 2-(1,3-benzothiazol-2-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone

2-(1,3-benzothiazol-2-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone (PubChem CID 115386024) has the molecular formula C15H17NOS3 and a molecular weight of 323.51 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone
PubChem CID115386024
Molecular FormulaC15H17NOS3
Molecular Weight323.51 g/mol
Exact Mass323.05
IUPAC Name2-(1,3-benzothiazol-2-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone
SMILESCCC1SCCSC1C(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C15H17NOS3/c1-2-12-15(19-8-7-18-12)11(17)9-14-16-10-5-3-4-6-13(10)20-14/h3-6,12,15H,2,7-9H2,1H3
InChIKeyIFSYLFSTZXWRCW-UHFFFAOYSA-N
XLogP4.04
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.51
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone (CID 115386024) is 2-(1,3-benzothiazol-2-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone is CCC1SCCSC1C(=O)Cc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone?
The InChIKey is IFSYLFSTZXWRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS3/c1-2-12-15(19-8-7-18-12)11(17)9-14-16-10-5-3-4-6-13(10)20-14/h3-6,12,15H,2,7-9H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone?
2-(1,3-benzothiazol-2-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone has a molecular weight of 323.51 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone is sourced from PubChem (CID 115386024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).