2-[(2-bromophenyl)methyl]-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine

C17H21BrN2S — CID 62830365

IUPAC2-[(2-bromophenyl)methyl]-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
SMILESCNC1CC(C)(C)Cc2nc(Cc3ccccc3Br)sc21
InChIInChI=1S/C17H21BrN2S/c1-17(2)9-13(19-3)16-14(10-17)20-15(21-16)8-11-6-4-5-7-12(11)18/h4-7,13,19H,8-10H2,1-3H3
InChIKeyZOMRMUBPAPYXBT-UHFFFAOYSA-N
MW365.34 g/mol
LogP4.73
Rot. Bonds3

About 2-[(2-bromophenyl)methyl]-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine

2-[(2-bromophenyl)methyl]-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine (PubChem CID 62830365) has the molecular formula C17H21BrN2S and a molecular weight of 365.34 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
PubChem CID62830365
Molecular FormulaC17H21BrN2S
Molecular Weight365.34 g/mol
Exact Mass364.06
IUPAC Name2-[(2-bromophenyl)methyl]-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
SMILESCNC1CC(C)(C)Cc2nc(Cc3ccccc3Br)sc21
InChIInChI=1S/C17H21BrN2S/c1-17(2)9-13(19-3)16-14(10-17)20-15(21-16)8-11-6-4-5-7-12(11)18/h4-7,13,19H,8-10H2,1-3H3
InChIKeyZOMRMUBPAPYXBT-UHFFFAOYSA-N
XLogP4.73
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The IUPAC name of 2-[(2-bromophenyl)methyl]-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine (CID 62830365) is 2-[(2-bromophenyl)methyl]-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine is CNC1CC(C)(C)Cc2nc(Cc3ccccc3Br)sc21.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The InChIKey is ZOMRMUBPAPYXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2S/c1-17(2)9-13(19-3)16-14(10-17)20-15(21-16)8-11-6-4-5-7-12(11)18/h4-7,13,19H,8-10H2,1-3H3.
What are the key properties of 2-[(2-bromophenyl)methyl]-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
2-[(2-bromophenyl)methyl]-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine has a molecular weight of 365.34 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine is sourced from PubChem (CID 62830365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).