2-(3-bromo-4-chlorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

C14H14BrClN2S — CID 115568095

IUPAC2-(3-bromo-4-chlorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCNC1CCCc2sc(-c3ccc(Cl)c(Br)c3)nc21
InChIInChI=1S/C14H14BrClN2S/c1-17-11-3-2-4-12-13(11)18-14(19-12)8-5-6-10(16)9(15)7-8/h5-7,11,17H,2-4H2,1H3
InChIKeyDOZHOXIFENEWJB-UHFFFAOYSA-N
MW357.70 g/mol
LogP4.82
Rot. Bonds2

About 2-(3-bromo-4-chlorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

2-(3-bromo-4-chlorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (PubChem CID 115568095) has the molecular formula C14H14BrClN2S and a molecular weight of 357.70 g/mol. Its IUPAC name is 2-(3-bromo-4-chlorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name2-(3-bromo-4-chlorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
PubChem CID115568095
Molecular FormulaC14H14BrClN2S
Molecular Weight357.70 g/mol
Exact Mass355.97
IUPAC Name2-(3-bromo-4-chlorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCNC1CCCc2sc(-c3ccc(Cl)c(Br)c3)nc21
InChIInChI=1S/C14H14BrClN2S/c1-17-11-3-2-4-12-13(11)18-14(19-12)8-5-6-10(16)9(15)7-8/h5-7,11,17H,2-4H2,1H3
InChIKeyDOZHOXIFENEWJB-UHFFFAOYSA-N
XLogP4.82
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.70
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-bromo-4-chlorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine with MolForge

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Related Compounds

2-(4-bromo-3-fluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 81440636
2-(4-bromo-3,5-dimethylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 114330900
4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzene-1,2-diol
CID 136889181
2-(4-fluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64975528
2-(3,4-dichlorophenyl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64976478
N-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64975563
2-(2-bromo-3,4-difluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 107539603
2-(1-benzofuran-2-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64975514
N-methyl-2-thieno[3,2-b]pyridin-6-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 81146821
N-methyl-2-(2,4,6-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 107920897
2-(2,5-dimethylthiophen-3-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64976025
2-(4-fluoro-2-methylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 81278243

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-chlorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The IUPAC name of 2-(3-bromo-4-chlorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (CID 115568095) is 2-(3-bromo-4-chlorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.
What is the SMILES notation for 2-(3-bromo-4-chlorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The canonical SMILES for 2-(3-bromo-4-chlorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is CNC1CCCc2sc(-c3ccc(Cl)c(Br)c3)nc21.
What is the InChIKey of 2-(3-bromo-4-chlorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The InChIKey is DOZHOXIFENEWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN2S/c1-17-11-3-2-4-12-13(11)18-14(19-12)8-5-6-10(16)9(15)7-8/h5-7,11,17H,2-4H2,1H3.
What are the key properties of 2-(3-bromo-4-chlorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
2-(3-bromo-4-chlorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine has a molecular weight of 357.70 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-chlorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 115568095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).