2-(1,3-benzothiazol-3-ium-3-yl)-N-propylacetamide

C12H15N2OS+ — CID 2842813

IUPAC2-(1,3-benzothiazol-3-ium-3-yl)-N-propylacetamide
SMILESCCCNC(=O)C[n+]1csc2ccccc21
InChIInChI=1S/C12H14N2OS/c1-2-7-13-12(15)8-14-9-16-11-6-4-3-5-10(11)14/h3-6,9H,2,7-8H2,1H3/p+1
InChIKeyLRXAYCVDIXVSAF-UHFFFAOYSA-O
MW235.33 g/mol
LogP1.72
Rot. Bonds4

About 2-(1,3-benzothiazol-3-ium-3-yl)-N-propylacetamide

2-(1,3-benzothiazol-3-ium-3-yl)-N-propylacetamide (PubChem CID 2842813) has the molecular formula C12H15N2OS+ and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-3-ium-3-yl)-N-propylacetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-3-ium-3-yl)-N-propylacetamide
PubChem CID2842813
Molecular FormulaC12H15N2OS+
Molecular Weight235.33 g/mol
Exact Mass235.09
IUPAC Name2-(1,3-benzothiazol-3-ium-3-yl)-N-propylacetamide
SMILESCCCNC(=O)C[n+]1csc2ccccc21
InChIInChI=1S/C12H14N2OS/c1-2-7-13-12(15)8-14-9-16-11-6-4-3-5-10(11)14/h3-6,9H,2,7-8H2,1H3/p+1
InChIKeyLRXAYCVDIXVSAF-UHFFFAOYSA-O
XLogP1.72
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(3-propyl-1,3-benzothiazol-3-ium);dibromide;dihydrate
CID 139150493
3-heptyl-1,3-benzothiazol-3-ium iodide
CID 67728980
3-propyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate
CID 155045904
benzene;molecular hydrogen;2-phenyl-N-propylacetamide
CID 144955399
2-(2-amino-N-methylanilino)-N-propylacetamide
CID 61453152
4-(1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid
CID 5172034
2-[1-(1,3-benzothiazol-2-yl)ethylamino]-N-propylacetamide
CID 43402097
bicyclo[2.2.0]hexa-1,3,5-triene;2-phenyl-N-propylacetamide
CID 175085430
3,3-diphenyl-N-propylpropanamide
CID 4638647
N'-benzyl-N-propylpropanediamide
CID 108940601
[2-oxo-2-(propylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2435002
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 78798944

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-3-ium-3-yl)-N-propylacetamide?
The IUPAC name of 2-(1,3-benzothiazol-3-ium-3-yl)-N-propylacetamide (CID 2842813) is 2-(1,3-benzothiazol-3-ium-3-yl)-N-propylacetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-3-ium-3-yl)-N-propylacetamide?
The canonical SMILES for 2-(1,3-benzothiazol-3-ium-3-yl)-N-propylacetamide is CCCNC(=O)C[n+]1csc2ccccc21.
What is the InChIKey of 2-(1,3-benzothiazol-3-ium-3-yl)-N-propylacetamide?
The InChIKey is LRXAYCVDIXVSAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14N2OS/c1-2-7-13-12(15)8-14-9-16-11-6-4-3-5-10(11)14/h3-6,9H,2,7-8H2,1H3/p+1.
What are the key properties of 2-(1,3-benzothiazol-3-ium-3-yl)-N-propylacetamide?
2-(1,3-benzothiazol-3-ium-3-yl)-N-propylacetamide has a molecular weight of 235.33 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-3-ium-3-yl)-N-propylacetamide is sourced from PubChem (CID 2842813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).