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

C15H16BrNS — CID 79831828

IUPAC2-(4-bromophenyl)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCCC1CCc2nc(-c3ccc(Br)cc3)sc2C1
InChIInChI=1S/C15H16BrNS/c1-2-10-3-8-13-14(9-10)18-15(17-13)11-4-6-12(16)7-5-11/h4-7,10H,2-3,8-9H2,1H3
InChIKeyUTLYAWMNMPYYJP-UHFFFAOYSA-N
MW322.27 g/mol
LogP5.09
Rot. Bonds2

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

2-(4-bromophenyl)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 79831828) has the molecular formula C15H16BrNS and a molecular weight of 322.27 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-bromophenyl)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole
PubChem CID79831828
Molecular FormulaC15H16BrNS
Molecular Weight322.27 g/mol
Exact Mass321.02
IUPAC Name2-(4-bromophenyl)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCCC1CCc2nc(-c3ccc(Br)cc3)sc2C1
InChIInChI=1S/C15H16BrNS/c1-2-10-3-8-13-14(9-10)18-15(17-13)11-4-6-12(16)7-5-11/h4-7,10H,2-3,8-9H2,1H3
InChIKeyUTLYAWMNMPYYJP-UHFFFAOYSA-N
XLogP5.09
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.27
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The IUPAC name of 2-(4-bromophenyl)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole (CID 79831828) is 2-(4-bromophenyl)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 2-(4-bromophenyl)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 2-(4-bromophenyl)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole is CCC1CCc2nc(-c3ccc(Br)cc3)sc2C1.
What is the InChIKey of 2-(4-bromophenyl)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The InChIKey is UTLYAWMNMPYYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNS/c1-2-10-3-8-13-14(9-10)18-15(17-13)11-4-6-12(16)7-5-11/h4-7,10H,2-3,8-9H2,1H3.
What are the key properties of 2-(4-bromophenyl)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
2-(4-bromophenyl)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 322.27 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 79831828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).