2-(3-bromophenyl)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole

C16H18BrNS — CID 79831385

IUPAC2-(3-bromophenyl)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCCCC1CCc2nc(-c3cccc(Br)c3)sc2C1
InChIInChI=1S/C16H18BrNS/c1-2-4-11-7-8-14-15(9-11)19-16(18-14)12-5-3-6-13(17)10-12/h3,5-6,10-11H,2,4,7-9H2,1H3
InChIKeyNQJASJYGLITLJN-UHFFFAOYSA-N
MW336.30 g/mol
LogP5.48
Rot. Bonds3

About 2-(3-bromophenyl)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole

2-(3-bromophenyl)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 79831385) has the molecular formula C16H18BrNS and a molecular weight of 336.30 g/mol. Its IUPAC name is 2-(3-bromophenyl)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3-bromophenyl)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole
PubChem CID79831385
Molecular FormulaC16H18BrNS
Molecular Weight336.30 g/mol
Exact Mass335.03
IUPAC Name2-(3-bromophenyl)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCCCC1CCc2nc(-c3cccc(Br)c3)sc2C1
InChIInChI=1S/C16H18BrNS/c1-2-4-11-7-8-14-15(9-11)19-16(18-14)12-5-3-6-13(17)10-12/h3,5-6,10-11H,2,4,7-9H2,1H3
InChIKeyNQJASJYGLITLJN-UHFFFAOYSA-N
XLogP5.48
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.30
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The IUPAC name of 2-(3-bromophenyl)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole (CID 79831385) is 2-(3-bromophenyl)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 2-(3-bromophenyl)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 2-(3-bromophenyl)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole is CCCC1CCc2nc(-c3cccc(Br)c3)sc2C1.
What is the InChIKey of 2-(3-bromophenyl)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The InChIKey is NQJASJYGLITLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNS/c1-2-4-11-7-8-14-15(9-11)19-16(18-14)12-5-3-6-13(17)10-12/h3,5-6,10-11H,2,4,7-9H2,1H3.
What are the key properties of 2-(3-bromophenyl)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
2-(3-bromophenyl)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 336.30 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 79831385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).