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

C16H19BrN2OS — CID 57458948

IUPAC2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide
SMILESCc1ccc(C(=O)C[n+]2c(N)sc3c2CCCC3)cc1.[Br-]
InChIInChI=1S/C16H18N2OS.BrH/c1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17;/h6-9,17H,2-5,10H2,1H3;1H
InChIKeyHAGVCKULCLQGRF-UHFFFAOYSA-N
MW367.31 g/mol
LogP-0.31
Rot. Bonds3

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

2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide (PubChem CID 57458948) has the molecular formula C16H19BrN2OS and a molecular weight of 367.31 g/mol. Its IUPAC name is 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide.

Molecular Properties

Compound Name2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide
PubChem CID57458948
Molecular FormulaC16H19BrN2OS
Molecular Weight367.31 g/mol
Exact Mass366.04
IUPAC Name2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide
SMILESCc1ccc(C(=O)C[n+]2c(N)sc3c2CCCC3)cc1.[Br-]
InChIInChI=1S/C16H18N2OS.BrH/c1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17;/h6-9,17H,2-5,10H2,1H3;1H
InChIKeyHAGVCKULCLQGRF-UHFFFAOYSA-N
XLogP-0.31
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide?
The IUPAC name of 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide (CID 57458948) is 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide.
What is the SMILES notation for 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide?
The canonical SMILES for 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide is Cc1ccc(C(=O)C[n+]2c(N)sc3c2CCCC3)cc1.[Br-].
What is the InChIKey of 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide?
The InChIKey is HAGVCKULCLQGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS.BrH/c1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17;/h6-9,17H,2-5,10H2,1H3;1H.
What are the key properties of 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide?
2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide has a molecular weight of 367.31 g/mol, XLogP of -0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide is sourced from PubChem (CID 57458948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).