1-(3-nitrophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide

C15H15BrN2O3S — CID 11639550

IUPAC1-(3-nitrophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide
SMILESO=C(C[n+]1csc2c1CCCC2)c1cccc([N+](=O)[O-])c1.[Br-]
InChIInChI=1S/C15H15N2O3S.BrH/c18-14(11-4-3-5-12(8-11)17(19)20)9-16-10-21-15-7-2-1-6-13(15)16;/h3-5,8,10H,1-2,6-7,9H2;1H/q+1;/p-1
InChIKeyCIVVJSSLPUMEAS-UHFFFAOYSA-M
MW383.27 g/mol
LogP-0.29
Rot. Bonds4

About 1-(3-nitrophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide

1-(3-nitrophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide (PubChem CID 11639550) has the molecular formula C15H15BrN2O3S and a molecular weight of 383.27 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide.

Molecular Properties

Compound Name1-(3-nitrophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide
PubChem CID11639550
Molecular FormulaC15H15BrN2O3S
Molecular Weight383.27 g/mol
Exact Mass382.00
IUPAC Name1-(3-nitrophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide
SMILESO=C(C[n+]1csc2c1CCCC2)c1cccc([N+](=O)[O-])c1.[Br-]
InChIInChI=1S/C15H15N2O3S.BrH/c18-14(11-4-3-5-12(8-11)17(19)20)9-16-10-21-15-7-2-1-6-13(15)16;/h3-5,8,10H,1-2,6-7,9H2;1H/q+1;/p-1
InChIKeyCIVVJSSLPUMEAS-UHFFFAOYSA-M
XLogP-0.29
TPSA64.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethanone
CID 3991793
2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone
CID 3520415
1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide
CID 2768642
N,N-dimethyl-N'-[3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3-thiazol-3-ium-2-yl]methanimidamide bromide
CID 135409997
2-[3-(4-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 6617637
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
2-(6-methylquinolin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide
CID 44721774
2-(1,3-benzothiazol-3-ium-3-yl)-1-(3-nitrophenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139744308
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
4-bromo-1-(3-nitrophenyl)butan-1-one
CID 146315331

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide?
The IUPAC name of 1-(3-nitrophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide (CID 11639550) is 1-(3-nitrophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide.
What is the SMILES notation for 1-(3-nitrophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide?
The canonical SMILES for 1-(3-nitrophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide is O=C(C[n+]1csc2c1CCCC2)c1cccc([N+](=O)[O-])c1.[Br-].
What is the InChIKey of 1-(3-nitrophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide?
The InChIKey is CIVVJSSLPUMEAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15N2O3S.BrH/c18-14(11-4-3-5-12(8-11)17(19)20)9-16-10-21-15-7-2-1-6-13(15)16;/h3-5,8,10H,1-2,6-7,9H2;1H/q+1;/p-1.
What are the key properties of 1-(3-nitrophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide?
1-(3-nitrophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide has a molecular weight of 383.27 g/mol, XLogP of -0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide is sourced from PubChem (CID 11639550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).