3-phenacyl-1,3-benzothiazol-3-ium-4-carbonitrile

C16H11N2OS+ — CID 139744211

IUPAC3-phenacyl-1,3-benzothiazol-3-ium-4-carbonitrile
SMILESN#Cc1cccc2sc[n+](CC(=O)c3ccccc3)c12
InChIInChI=1S/C16H11N2OS/c17-9-13-7-4-8-15-16(13)18(11-20-15)10-14(19)12-5-2-1-3-6-12/h1-8,11H,10H2/q+1
InChIKeyFPKRFHJQKHUKGA-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.94
Rot. Bonds3

About 3-phenacyl-1,3-benzothiazol-3-ium-4-carbonitrile

3-phenacyl-1,3-benzothiazol-3-ium-4-carbonitrile (PubChem CID 139744211) has the molecular formula C16H11N2OS+ and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-phenacyl-1,3-benzothiazol-3-ium-4-carbonitrile.

Molecular Properties

Compound Name3-phenacyl-1,3-benzothiazol-3-ium-4-carbonitrile
PubChem CID139744211
Molecular FormulaC16H11N2OS+
Molecular Weight279.34 g/mol
Exact Mass279.06
IUPAC Name3-phenacyl-1,3-benzothiazol-3-ium-4-carbonitrile
SMILESN#Cc1cccc2sc[n+](CC(=O)c3ccccc3)c12
InChIInChI=1S/C16H11N2OS/c17-9-13-7-4-8-15-16(13)18(11-20-15)10-14(19)12-5-2-1-3-6-12/h1-8,11H,10H2/q+1
InChIKeyFPKRFHJQKHUKGA-UHFFFAOYSA-N
XLogP2.94
TPSA44.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone
CID 22220741
2-(2-benzoylpyridin-1-ium-1-yl)-1-phenylethanone
CID 11417680
CID 88763605
CID 88763605
1-phenacylquinolin-1-ium-5-carbonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139741558
(NZ)-N-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]hydroxylamine
CID 5478158
2-[2-(2-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone bromide
CID 87925347
2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide
CID 14438048
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 3667986
acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen
CID 174519097
1-phenyl-2-(2-prop-1-ynylpyridin-1-ium-1-yl)ethanone
CID 13412718
2-(1,3-benzothiazol-3-ium-3-yl)-1-(3-nitrophenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139744308
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210

Frequently Asked Questions

What is the IUPAC name of 3-phenacyl-1,3-benzothiazol-3-ium-4-carbonitrile?
The IUPAC name of 3-phenacyl-1,3-benzothiazol-3-ium-4-carbonitrile (CID 139744211) is 3-phenacyl-1,3-benzothiazol-3-ium-4-carbonitrile.
What is the SMILES notation for 3-phenacyl-1,3-benzothiazol-3-ium-4-carbonitrile?
The canonical SMILES for 3-phenacyl-1,3-benzothiazol-3-ium-4-carbonitrile is N#Cc1cccc2sc[n+](CC(=O)c3ccccc3)c12.
What is the InChIKey of 3-phenacyl-1,3-benzothiazol-3-ium-4-carbonitrile?
The InChIKey is FPKRFHJQKHUKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N2OS/c17-9-13-7-4-8-15-16(13)18(11-20-15)10-14(19)12-5-2-1-3-6-12/h1-8,11H,10H2/q+1.
What are the key properties of 3-phenacyl-1,3-benzothiazol-3-ium-4-carbonitrile?
3-phenacyl-1,3-benzothiazol-3-ium-4-carbonitrile has a molecular weight of 279.34 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenacyl-1,3-benzothiazol-3-ium-4-carbonitrile is sourced from PubChem (CID 139744211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).