6-bromo-N-[2-(difluoromethoxy)phenyl]-1,3-benzothiazol-2-amine

C14H9BrF2N2OS — CID 79524981

IUPAC6-bromo-N-[2-(difluoromethoxy)phenyl]-1,3-benzothiazol-2-amine
SMILESFC(F)Oc1ccccc1Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C14H9BrF2N2OS/c15-8-5-6-10-12(7-8)21-14(19-10)18-9-3-1-2-4-11(9)20-13(16)17/h1-7,13H,(H,18,19)
InChIKeyFNJDNVAPXRLWTM-UHFFFAOYSA-N
MW371.21 g/mol
LogP5.40
Rot. Bonds4

About 6-bromo-N-[2-(difluoromethoxy)phenyl]-1,3-benzothiazol-2-amine

6-bromo-N-[2-(difluoromethoxy)phenyl]-1,3-benzothiazol-2-amine (PubChem CID 79524981) has the molecular formula C14H9BrF2N2OS and a molecular weight of 371.21 g/mol. Its IUPAC name is 6-bromo-N-[2-(difluoromethoxy)phenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-bromo-N-[2-(difluoromethoxy)phenyl]-1,3-benzothiazol-2-amine
PubChem CID79524981
Molecular FormulaC14H9BrF2N2OS
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC Name6-bromo-N-[2-(difluoromethoxy)phenyl]-1,3-benzothiazol-2-amine
SMILESFC(F)Oc1ccccc1Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C14H9BrF2N2OS/c15-8-5-6-10-12(7-8)21-14(19-10)18-9-3-1-2-4-11(9)20-13(16)17/h1-7,13H,(H,18,19)
InChIKeyFNJDNVAPXRLWTM-UHFFFAOYSA-N
XLogP5.40
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.21
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-(difluoromethoxy)phenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-bromo-N-[2-(difluoromethoxy)phenyl]-1,3-benzothiazol-2-amine (CID 79524981) is 6-bromo-N-[2-(difluoromethoxy)phenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-bromo-N-[2-(difluoromethoxy)phenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-bromo-N-[2-(difluoromethoxy)phenyl]-1,3-benzothiazol-2-amine is FC(F)Oc1ccccc1Nc1nc2ccc(Br)cc2s1.
What is the InChIKey of 6-bromo-N-[2-(difluoromethoxy)phenyl]-1,3-benzothiazol-2-amine?
The InChIKey is FNJDNVAPXRLWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2OS/c15-8-5-6-10-12(7-8)21-14(19-10)18-9-3-1-2-4-11(9)20-13(16)17/h1-7,13H,(H,18,19).
What are the key properties of 6-bromo-N-[2-(difluoromethoxy)phenyl]-1,3-benzothiazol-2-amine?
6-bromo-N-[2-(difluoromethoxy)phenyl]-1,3-benzothiazol-2-amine has a molecular weight of 371.21 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(difluoromethoxy)phenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 79524981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).