6-bromo-N-[(Z)-butan-2-ylideneamino]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine

C12H11BrF3N3S — CID 50882587

IUPAC6-bromo-N-[(Z)-butan-2-ylideneamino]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESCC/C(C)=N\Nc1nc2cc(C(F)(F)F)c(Br)cc2s1
InChIInChI=1S/C12H11BrF3N3S/c1-3-6(2)18-19-11-17-9-4-7(12(14,15)16)8(13)5-10(9)20-11/h4-5H,3H2,1-2H3,(H,17,19)/b18-6-
InChIKeyOJLFVCJQQSITRP-FXBPXSCXSA-N
MW366.21 g/mol
LogP5.28
Rot. Bonds3

About 6-bromo-N-[(Z)-butan-2-ylideneamino]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine

6-bromo-N-[(Z)-butan-2-ylideneamino]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine (PubChem CID 50882587) has the molecular formula C12H11BrF3N3S and a molecular weight of 366.21 g/mol. Its IUPAC name is 6-bromo-N-[(Z)-butan-2-ylideneamino]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-bromo-N-[(Z)-butan-2-ylideneamino]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
PubChem CID50882587
Molecular FormulaC12H11BrF3N3S
Molecular Weight366.21 g/mol
Exact Mass364.98
IUPAC Name6-bromo-N-[(Z)-butan-2-ylideneamino]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESCC/C(C)=N\Nc1nc2cc(C(F)(F)F)c(Br)cc2s1
InChIInChI=1S/C12H11BrF3N3S/c1-3-6(2)18-19-11-17-9-4-7(12(14,15)16)8(13)5-10(9)20-11/h4-5H,3H2,1-2H3,(H,17,19)/b18-6-
InChIKeyOJLFVCJQQSITRP-FXBPXSCXSA-N
XLogP5.28
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.21
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(Z)-butan-2-ylideneamino]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-bromo-N-[(Z)-butan-2-ylideneamino]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine (CID 50882587) is 6-bromo-N-[(Z)-butan-2-ylideneamino]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-bromo-N-[(Z)-butan-2-ylideneamino]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-bromo-N-[(Z)-butan-2-ylideneamino]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine is CC/C(C)=N\Nc1nc2cc(C(F)(F)F)c(Br)cc2s1.
What is the InChIKey of 6-bromo-N-[(Z)-butan-2-ylideneamino]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The InChIKey is OJLFVCJQQSITRP-FXBPXSCXSA-N. The full InChI is InChI=1S/C12H11BrF3N3S/c1-3-6(2)18-19-11-17-9-4-7(12(14,15)16)8(13)5-10(9)20-11/h4-5H,3H2,1-2H3,(H,17,19)/b18-6-.
What are the key properties of 6-bromo-N-[(Z)-butan-2-ylideneamino]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
6-bromo-N-[(Z)-butan-2-ylideneamino]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine has a molecular weight of 366.21 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(Z)-butan-2-ylideneamino]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 50882587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).