2-(2-bromo-5-fluorophenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine

C16H18BrFN2S — CID 107923885

IUPAC2-(2-bromo-5-fluorophenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
SMILESCNC1CC(C)(C)Cc2nc(-c3cc(F)ccc3Br)sc21
InChIInChI=1S/C16H18BrFN2S/c1-16(2)7-12(19-3)14-13(8-16)20-15(21-14)10-6-9(18)4-5-11(10)17/h4-6,12,19H,7-8H2,1-3H3
InChIKeyXNFAAUSMKJIDRF-UHFFFAOYSA-N
MW369.30 g/mol
LogP4.94
Rot. Bonds2

About 2-(2-bromo-5-fluorophenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine

2-(2-bromo-5-fluorophenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine (PubChem CID 107923885) has the molecular formula C16H18BrFN2S and a molecular weight of 369.30 g/mol. Its IUPAC name is 2-(2-bromo-5-fluorophenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-(2-bromo-5-fluorophenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
PubChem CID107923885
Molecular FormulaC16H18BrFN2S
Molecular Weight369.30 g/mol
Exact Mass368.04
IUPAC Name2-(2-bromo-5-fluorophenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
SMILESCNC1CC(C)(C)Cc2nc(-c3cc(F)ccc3Br)sc21
InChIInChI=1S/C16H18BrFN2S/c1-16(2)7-12(19-3)14-13(8-16)20-15(21-14)10-6-9(18)4-5-11(10)17/h4-6,12,19H,7-8H2,1-3H3
InChIKeyXNFAAUSMKJIDRF-UHFFFAOYSA-N
XLogP4.94
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-fluorophenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The IUPAC name of 2-(2-bromo-5-fluorophenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine (CID 107923885) is 2-(2-bromo-5-fluorophenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-(2-bromo-5-fluorophenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-(2-bromo-5-fluorophenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine is CNC1CC(C)(C)Cc2nc(-c3cc(F)ccc3Br)sc21.
What is the InChIKey of 2-(2-bromo-5-fluorophenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The InChIKey is XNFAAUSMKJIDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2S/c1-16(2)7-12(19-3)14-13(8-16)20-15(21-14)10-6-9(18)4-5-11(10)17/h4-6,12,19H,7-8H2,1-3H3.
What are the key properties of 2-(2-bromo-5-fluorophenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
2-(2-bromo-5-fluorophenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine has a molecular weight of 369.30 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-fluorophenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine is sourced from PubChem (CID 107923885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).