1-(4-bromophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)propan-1-one

C16H17BrNOS+ — CID 11597185

IUPAC1-(4-bromophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)propan-1-one
SMILESCC(C(=O)c1ccc(Br)cc1)[n+]1csc2c1CCCC2
InChIInChI=1S/C16H17BrNOS/c1-11(16(19)12-6-8-13(17)9-7-12)18-10-20-15-5-3-2-4-14(15)18/h6-11H,2-5H2,1H3/q+1
InChIKeySJCVYKDSHYLZOE-UHFFFAOYSA-N
MW351.29 g/mol
LogP4.12
Rot. Bonds3

About 1-(4-bromophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)propan-1-one

1-(4-bromophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)propan-1-one (PubChem CID 11597185) has the molecular formula C16H17BrNOS+ and a molecular weight of 351.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)propan-1-one
PubChem CID11597185
Molecular FormulaC16H17BrNOS+
Molecular Weight351.29 g/mol
Exact Mass350.02
IUPAC Name1-(4-bromophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)propan-1-one
SMILESCC(C(=O)c1ccc(Br)cc1)[n+]1csc2c1CCCC2
InChIInChI=1S/C16H17BrNOS/c1-11(16(19)12-6-8-13(17)9-7-12)18-10-20-15-5-3-2-4-14(15)18/h6-11H,2-5H2,1H3/q+1
InChIKeySJCVYKDSHYLZOE-UHFFFAOYSA-N
XLogP4.12
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 54.12
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)propan-1-one (CID 11597185) is 1-(4-bromophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)propan-1-one is CC(C(=O)c1ccc(Br)cc1)[n+]1csc2c1CCCC2.
What is the InChIKey of 1-(4-bromophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)propan-1-one?
The InChIKey is SJCVYKDSHYLZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrNOS/c1-11(16(19)12-6-8-13(17)9-7-12)18-10-20-15-5-3-2-4-14(15)18/h6-11H,2-5H2,1H3/q+1.
What are the key properties of 1-(4-bromophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)propan-1-one?
1-(4-bromophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)propan-1-one has a molecular weight of 351.29 g/mol, XLogP of 4.12, 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-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)propan-1-one is sourced from PubChem (CID 11597185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).