1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide

C13H13Br2NOS — CID 2884688

IUPAC1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide
SMILESCc1sc[n+](CC(=O)c2ccc(Br)cc2)c1C.[Br-]
InChIInChI=1S/C13H13BrNOS.BrH/c1-9-10(2)17-8-15(9)7-13(16)11-3-5-12(14)6-4-11;/h3-6,8H,7H2,1-2H3;1H/q+1;/p-1
InChIKeyYIZSPLGUUVVUQM-UHFFFAOYSA-M
MW391.13 g/mol
LogP0.30
Rot. Bonds3

About 1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide

1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide (PubChem CID 2884688) has the molecular formula C13H13Br2NOS and a molecular weight of 391.13 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide
PubChem CID2884688
Molecular FormulaC13H13Br2NOS
Molecular Weight391.13 g/mol
Exact Mass388.91
IUPAC Name1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide
SMILESCc1sc[n+](CC(=O)c2ccc(Br)cc2)c1C.[Br-]
InChIInChI=1S/C13H13BrNOS.BrH/c1-9-10(2)17-8-15(9)7-13(16)11-3-5-12(14)6-4-11;/h3-6,8H,7H2,1-2H3;1H/q+1;/p-1
InChIKeyYIZSPLGUUVVUQM-UHFFFAOYSA-M
XLogP0.30
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.13
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 216304
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CID 9796269
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CID 411394
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CID 2267287
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CID 11597185
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CID 25214626
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CID 21078982
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CID 21079061
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide?
The IUPAC name of 1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide (CID 2884688) is 1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide.
What is the SMILES notation for 1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide?
The canonical SMILES for 1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide is Cc1sc[n+](CC(=O)c2ccc(Br)cc2)c1C.[Br-].
What is the InChIKey of 1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide?
The InChIKey is YIZSPLGUUVVUQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13BrNOS.BrH/c1-9-10(2)17-8-15(9)7-13(16)11-3-5-12(14)6-4-11;/h3-6,8H,7H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide?
1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide has a molecular weight of 391.13 g/mol, XLogP of 0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide is sourced from PubChem (CID 2884688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).