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

C14H13BrF2N2S — CID 107539603

IUPAC2-(2-bromo-3,4-difluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCNC1CCCc2sc(-c3ccc(F)c(F)c3Br)nc21
InChIInChI=1S/C14H13BrF2N2S/c1-18-9-3-2-4-10-13(9)19-14(20-10)7-5-6-8(16)12(17)11(7)15/h5-6,9,18H,2-4H2,1H3
InChIKeyWJPJGKDZEJXENI-UHFFFAOYSA-N
MW359.24 g/mol
LogP4.45
Rot. Bonds2

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

2-(2-bromo-3,4-difluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (PubChem CID 107539603) has the molecular formula C14H13BrF2N2S and a molecular weight of 359.24 g/mol. Its IUPAC name is 2-(2-bromo-3,4-difluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name2-(2-bromo-3,4-difluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
PubChem CID107539603
Molecular FormulaC14H13BrF2N2S
Molecular Weight359.24 g/mol
Exact Mass358.00
IUPAC Name2-(2-bromo-3,4-difluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCNC1CCCc2sc(-c3ccc(F)c(F)c3Br)nc21
InChIInChI=1S/C14H13BrF2N2S/c1-18-9-3-2-4-10-13(9)19-14(20-10)7-5-6-8(16)12(17)11(7)15/h5-6,9,18H,2-4H2,1H3
InChIKeyWJPJGKDZEJXENI-UHFFFAOYSA-N
XLogP4.45
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-3,4-difluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 107537454
2-(4-fluoro-2-methylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 81278243
2-(4-bromo-3-fluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 81440636
2-(4-fluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64975528
N-methyl-2-(2,4,6-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 107920897
2-(4-bromo-3,5-dimethylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 114330900
2-(2,5-dimethylthiophen-3-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64976025
4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzene-1,2-diol
CID 136889181
2-isoquinolin-4-yl-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 104504763
2-(3-bromo-4-chlorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 115568095
N-methyl-2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64975493
2-(2-fluoro-5-methylphenyl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 107931877

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3,4-difluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The IUPAC name of 2-(2-bromo-3,4-difluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (CID 107539603) is 2-(2-bromo-3,4-difluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.
What is the SMILES notation for 2-(2-bromo-3,4-difluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The canonical SMILES for 2-(2-bromo-3,4-difluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is CNC1CCCc2sc(-c3ccc(F)c(F)c3Br)nc21.
What is the InChIKey of 2-(2-bromo-3,4-difluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The InChIKey is WJPJGKDZEJXENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF2N2S/c1-18-9-3-2-4-10-13(9)19-14(20-10)7-5-6-8(16)12(17)11(7)15/h5-6,9,18H,2-4H2,1H3.
What are the key properties of 2-(2-bromo-3,4-difluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
2-(2-bromo-3,4-difluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine has a molecular weight of 359.24 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3,4-difluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 107539603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).