5-bromo-N-[2-(difluoromethylsulfanyl)phenyl]-1,3-benzothiazol-2-amine

C14H9BrF2N2S2 — CID 43306627

IUPAC5-bromo-N-[2-(difluoromethylsulfanyl)phenyl]-1,3-benzothiazol-2-amine
SMILESFC(F)Sc1ccccc1Nc1nc2cc(Br)ccc2s1
InChIInChI=1S/C14H9BrF2N2S2/c15-8-5-6-12-10(7-8)19-14(21-12)18-9-3-1-2-4-11(9)20-13(16)17/h1-7,13H,(H,18,19)
InChIKeyZMDWXFNKGILJJL-UHFFFAOYSA-N
MW387.27 g/mol
LogP6.12
Rot. Bonds4

About 5-bromo-N-[2-(difluoromethylsulfanyl)phenyl]-1,3-benzothiazol-2-amine

5-bromo-N-[2-(difluoromethylsulfanyl)phenyl]-1,3-benzothiazol-2-amine (PubChem CID 43306627) has the molecular formula C14H9BrF2N2S2 and a molecular weight of 387.27 g/mol. Its IUPAC name is 5-bromo-N-[2-(difluoromethylsulfanyl)phenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-[2-(difluoromethylsulfanyl)phenyl]-1,3-benzothiazol-2-amine
PubChem CID43306627
Molecular FormulaC14H9BrF2N2S2
Molecular Weight387.27 g/mol
Exact Mass385.94
IUPAC Name5-bromo-N-[2-(difluoromethylsulfanyl)phenyl]-1,3-benzothiazol-2-amine
SMILESFC(F)Sc1ccccc1Nc1nc2cc(Br)ccc2s1
InChIInChI=1S/C14H9BrF2N2S2/c15-8-5-6-12-10(7-8)19-14(21-12)18-9-3-1-2-4-11(9)20-13(16)17/h1-7,13H,(H,18,19)
InChIKeyZMDWXFNKGILJJL-UHFFFAOYSA-N
XLogP6.12
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.27
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(difluoromethylsulfanyl)phenyl]-6-fluoro-1,3-benzothiazol-2-amine
CID 79126653
5-bromo-N-(4-bromo-2-fluorophenyl)-1,3-benzothiazol-2-amine
CID 43306662
5-bromo-N-(2,4,5-trichlorophenyl)-1,3-benzothiazol-2-amine
CID 63546956
5-bromo-N-(2,5-difluoro-4-methylphenyl)-1,3-benzothiazol-2-amine
CID 103586612
6-bromo-N-[2-(difluoromethoxy)phenyl]-1,3-benzothiazol-2-amine
CID 79524981
5-bromo-N-(2,4-dimethylphenyl)-1,3-benzothiazol-2-amine
CID 43306818
5-bromo-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzothiazol-2-amine
CID 114169760
5-bromo-N-(4-iodophenyl)-1,3-benzothiazol-2-amine
CID 43304451
5-bromo-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 43306435
5-bromo-N-(3-propan-2-ylphenyl)-1,3-benzothiazol-2-amine
CID 43307054
5-bromo-N-(4-methoxy-2-methylphenyl)-1,3-benzothiazol-2-amine
CID 63546804
2-[2-(difluoromethylsulfanyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80569590

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(difluoromethylsulfanyl)phenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 5-bromo-N-[2-(difluoromethylsulfanyl)phenyl]-1,3-benzothiazol-2-amine (CID 43306627) is 5-bromo-N-[2-(difluoromethylsulfanyl)phenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-bromo-N-[2-(difluoromethylsulfanyl)phenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-bromo-N-[2-(difluoromethylsulfanyl)phenyl]-1,3-benzothiazol-2-amine is FC(F)Sc1ccccc1Nc1nc2cc(Br)ccc2s1.
What is the InChIKey of 5-bromo-N-[2-(difluoromethylsulfanyl)phenyl]-1,3-benzothiazol-2-amine?
The InChIKey is ZMDWXFNKGILJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2S2/c15-8-5-6-12-10(7-8)19-14(21-12)18-9-3-1-2-4-11(9)20-13(16)17/h1-7,13H,(H,18,19).
What are the key properties of 5-bromo-N-[2-(difluoromethylsulfanyl)phenyl]-1,3-benzothiazol-2-amine?
5-bromo-N-[2-(difluoromethylsulfanyl)phenyl]-1,3-benzothiazol-2-amine has a molecular weight of 387.27 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(difluoromethylsulfanyl)phenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 43306627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).