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

C15H12BrFN2S — CID 81437224

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
SMILESCc1nc2ccc(NCc3ccc(Br)c(F)c3)cc2s1
InChIInChI=1S/C15H12BrFN2S/c1-9-19-14-5-3-11(7-15(14)20-9)18-8-10-2-4-12(16)13(17)6-10/h2-7,18H,8H2,1H3
InChIKeyCFJXZIQANPFTTN-UHFFFAOYSA-N
MW351.24 g/mol
LogP5.12
Rot. Bonds3

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

N-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine (PubChem CID 81437224) has the molecular formula C15H12BrFN2S and a molecular weight of 351.24 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
PubChem CID81437224
Molecular FormulaC15H12BrFN2S
Molecular Weight351.24 g/mol
Exact Mass349.99
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
SMILESCc1nc2ccc(NCc3ccc(Br)c(F)c3)cc2s1
InChIInChI=1S/C15H12BrFN2S/c1-9-19-14-5-3-11(7-15(14)20-9)18-8-10-2-4-12(16)13(17)6-10/h2-7,18H,8H2,1H3
InChIKeyCFJXZIQANPFTTN-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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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine (CID 81437224) is N-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine is Cc1nc2ccc(NCc3ccc(Br)c(F)c3)cc2s1.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine?
The InChIKey is CFJXZIQANPFTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2S/c1-9-19-14-5-3-11(7-15(14)20-9)18-8-10-2-4-12(16)13(17)6-10/h2-7,18H,8H2,1H3.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine?
N-[(4-bromo-3-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-3-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 81437224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).