2-(3-bromo-4-fluorophenyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C15H16BrFN2S — CID 82800740

IUPAC2-(3-bromo-4-fluorophenyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCNC1CCCc2nc(-c3ccc(F)c(Br)c3)sc21
InChIInChI=1S/C15H16BrFN2S/c1-2-18-12-4-3-5-13-14(12)20-15(19-13)9-6-7-11(17)10(16)8-9/h6-8,12,18H,2-5H2,1H3
InChIKeyFISMTBVZHNJQOO-UHFFFAOYSA-N
MW355.28 g/mol
LogP4.70
Rot. Bonds3

About 2-(3-bromo-4-fluorophenyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

2-(3-bromo-4-fluorophenyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 82800740) has the molecular formula C15H16BrFN2S and a molecular weight of 355.28 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID82800740
Molecular FormulaC15H16BrFN2S
Molecular Weight355.28 g/mol
Exact Mass354.02
IUPAC Name2-(3-bromo-4-fluorophenyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCNC1CCCc2nc(-c3ccc(F)c(Br)c3)sc21
InChIInChI=1S/C15H16BrFN2S/c1-2-18-12-4-3-5-13-14(12)20-15(19-13)9-6-7-11(17)10(16)8-9/h6-8,12,18H,2-5H2,1H3
InChIKeyFISMTBVZHNJQOO-UHFFFAOYSA-N
XLogP4.70
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-bromo-4-fluorophenyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine with MolForge

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Related Compounds

2-(4-bromo-3-fluorophenyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 81441838
2-(4-chlorophenyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62080069
2-(2,4-difluorophenyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62795811
N-ethyl-2-thiophen-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 55032704
N-ethyl-2-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62091832
N-ethyl-2-(5-ethylfuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62345258
2-(3-fluoro-4-methoxyphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 65096111
N-ethyl-2-(3-ethyl-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 82740930
2-[(4-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62080236
2-(6-methyl-3-pyridinyl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 104823158
2-(2-bromo-5-chlorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 66159303
2-[(3-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62080238

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 82800740) is 2-(3-bromo-4-fluorophenyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CCNC1CCCc2nc(-c3ccc(F)c(Br)c3)sc21.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is FISMTBVZHNJQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2S/c1-2-18-12-4-3-5-13-14(12)20-15(19-13)9-6-7-11(17)10(16)8-9/h6-8,12,18H,2-5H2,1H3.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
2-(3-bromo-4-fluorophenyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 355.28 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 82800740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).