4-bromo-2-(3,4-difluorophenyl)-1,3-benzothiazol-5-amine

C13H7BrF2N2S — CID 130270172

IUPAC4-bromo-2-(3,4-difluorophenyl)-1,3-benzothiazol-5-amine
SMILESNc1ccc2sc(-c3ccc(F)c(F)c3)nc2c1Br
InChIInChI=1S/C13H7BrF2N2S/c14-11-9(17)3-4-10-12(11)18-13(19-10)6-1-2-7(15)8(16)5-6/h1-5H,17H2
InChIKeySGLWDZKLGDELGV-UHFFFAOYSA-N
MW341.18 g/mol
LogP4.59
Rot. Bonds1

About 4-bromo-2-(3,4-difluorophenyl)-1,3-benzothiazol-5-amine

4-bromo-2-(3,4-difluorophenyl)-1,3-benzothiazol-5-amine (PubChem CID 130270172) has the molecular formula C13H7BrF2N2S and a molecular weight of 341.18 g/mol. Its IUPAC name is 4-bromo-2-(3,4-difluorophenyl)-1,3-benzothiazol-5-amine.

Molecular Properties

Compound Name4-bromo-2-(3,4-difluorophenyl)-1,3-benzothiazol-5-amine
PubChem CID130270172
Molecular FormulaC13H7BrF2N2S
Molecular Weight341.18 g/mol
Exact Mass339.95
IUPAC Name4-bromo-2-(3,4-difluorophenyl)-1,3-benzothiazol-5-amine
SMILESNc1ccc2sc(-c3ccc(F)c(F)c3)nc2c1Br
InChIInChI=1S/C13H7BrF2N2S/c14-11-9(17)3-4-10-12(11)18-13(19-10)6-1-2-7(15)8(16)5-6/h1-5H,17H2
InChIKeySGLWDZKLGDELGV-UHFFFAOYSA-N
XLogP4.59
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-Benzothiazol-2-yl)-2-bromoaniline
CID 387948
2-(4-Bromophenyl)benzothiazole
CID 2320602
[4-(1,3-Benzothiazol-2-yl)-3-bromophenyl]amine
CID 44342071
2-Bromo-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline
CID 399248
5-Benzothiazolamine, 2-(4-aminophenyl)-
CID 754924
4-(6-Bromo-2-benzothiazolyl)benzenamine
CID 10335228
4-(6-Bromo-2-benzothiazolyl)-N-methylbenzenamine
CID 10426074
2-bromo-4-(5-fluoro-1,3-benzothiazol-2-yl)-N-(111C)methylaniline
CID 16115741
2-(3-Bromophenyl)benzo[D]thiazole
CID 6382460
Benzothiazole, 5-amino-2-phenyl-
CID 39382
2-(Benzo[d]thiazol-2-yl)-4-bromoaniline
CID 761580
2-Bromo-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 387949

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3,4-difluorophenyl)-1,3-benzothiazol-5-amine?
The IUPAC name of 4-bromo-2-(3,4-difluorophenyl)-1,3-benzothiazol-5-amine (CID 130270172) is 4-bromo-2-(3,4-difluorophenyl)-1,3-benzothiazol-5-amine.
What is the SMILES notation for 4-bromo-2-(3,4-difluorophenyl)-1,3-benzothiazol-5-amine?
The canonical SMILES for 4-bromo-2-(3,4-difluorophenyl)-1,3-benzothiazol-5-amine is Nc1ccc2sc(-c3ccc(F)c(F)c3)nc2c1Br.
What is the InChIKey of 4-bromo-2-(3,4-difluorophenyl)-1,3-benzothiazol-5-amine?
The InChIKey is SGLWDZKLGDELGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF2N2S/c14-11-9(17)3-4-10-12(11)18-13(19-10)6-1-2-7(15)8(16)5-6/h1-5H,17H2.
What are the key properties of 4-bromo-2-(3,4-difluorophenyl)-1,3-benzothiazol-5-amine?
4-bromo-2-(3,4-difluorophenyl)-1,3-benzothiazol-5-amine has a molecular weight of 341.18 g/mol, XLogP of 4.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3,4-difluorophenyl)-1,3-benzothiazol-5-amine is sourced from PubChem (CID 130270172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).