N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine

C15H12BrFN2S — CID 43230996

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
SMILESCc1nc2ccc(NCc3ccc(Br)cc3F)cc2s1
InChIInChI=1S/C15H12BrFN2S/c1-9-19-14-5-4-12(7-15(14)20-9)18-8-10-2-3-11(16)6-13(10)17/h2-7,18H,8H2,1H3
InChIKeySGYQHJDTJFFTBY-UHFFFAOYSA-N
MW351.24 g/mol
LogP5.12
Rot. Bonds3

About N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine

N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine (PubChem CID 43230996) has the molecular formula C15H12BrFN2S and a molecular weight of 351.24 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
PubChem CID43230996
Molecular FormulaC15H12BrFN2S
Molecular Weight351.24 g/mol
Exact Mass349.99
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
SMILESCc1nc2ccc(NCc3ccc(Br)cc3F)cc2s1
InChIInChI=1S/C15H12BrFN2S/c1-9-19-14-5-4-12(7-15(14)20-9)18-8-10-2-3-11(16)6-13(10)17/h2-7,18H,8H2,1H3
InChIKeySGYQHJDTJFFTBY-UHFFFAOYSA-N
XLogP5.12
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.24
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 43682594
N-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 114841659
N-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 81437224
N-[(3,4-difluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 43231098
N-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-3-methylaniline
CID 55194295
N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzoxazol-5-amine
CID 43093225
6-bromo-N-[(2,4-difluorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 79527745
6-bromo-2-methyl-1,3-benzothiazole;4,6-difluoro-2-methyl-1,3-benzothiazole
CID 157222863
2-methyl-N-[(2-methylpyrazol-3-yl)methyl]-1,3-benzothiazol-6-amine
CID 43682709
N-[(2-ethoxyphenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 43231044
3-fluoro-4-[[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoic acid
CID 134584568
2-methyl-N-octyl-1,3-benzothiazol-6-amine
CID 43682586

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine (CID 43230996) is N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine is Cc1nc2ccc(NCc3ccc(Br)cc3F)cc2s1.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine?
The InChIKey is SGYQHJDTJFFTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2S/c1-9-19-14-5-4-12(7-15(14)20-9)18-8-10-2-3-11(16)6-13(10)17/h2-7,18H,8H2,1H3.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine?
N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine has a molecular weight of 351.24 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 43230996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).