N-(4-bromo-2,3-dichlorophenyl)-6-methyl-1,3-benzothiazol-2-amine

C14H9BrCl2N2S — CID 107791695

IUPACN-(4-bromo-2,3-dichlorophenyl)-6-methyl-1,3-benzothiazol-2-amine
SMILESCc1ccc2nc(Nc3ccc(Br)c(Cl)c3Cl)sc2c1
InChIInChI=1S/C14H9BrCl2N2S/c1-7-2-4-9-11(6-7)20-14(18-9)19-10-5-3-8(15)12(16)13(10)17/h2-6H,1H3,(H,18,19)
InChIKeyKSHDOWJXLBKPGL-UHFFFAOYSA-N
MW388.12 g/mol
LogP6.42
Rot. Bonds2

About N-(4-bromo-2,3-dichlorophenyl)-6-methyl-1,3-benzothiazol-2-amine

N-(4-bromo-2,3-dichlorophenyl)-6-methyl-1,3-benzothiazol-2-amine (PubChem CID 107791695) has the molecular formula C14H9BrCl2N2S and a molecular weight of 388.12 g/mol. Its IUPAC name is N-(4-bromo-2,3-dichlorophenyl)-6-methyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(4-bromo-2,3-dichlorophenyl)-6-methyl-1,3-benzothiazol-2-amine
PubChem CID107791695
Molecular FormulaC14H9BrCl2N2S
Molecular Weight388.12 g/mol
Exact Mass385.90
IUPAC NameN-(4-bromo-2,3-dichlorophenyl)-6-methyl-1,3-benzothiazol-2-amine
SMILESCc1ccc2nc(Nc3ccc(Br)c(Cl)c3Cl)sc2c1
InChIInChI=1S/C14H9BrCl2N2S/c1-7-2-4-9-11(6-7)20-14(18-9)19-10-5-3-8(15)12(16)13(10)17/h2-6H,1H3,(H,18,19)
InChIKeyKSHDOWJXLBKPGL-UHFFFAOYSA-N
XLogP6.42
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.12
LogP ≤ 56.42
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

N-(2,5-dibromophenyl)-6-methyl-1,3-benzothiazol-2-amine
CID 79142921
N-(2-chloro-5-methylphenyl)-6-methyl-1,3-benzothiazol-2-amine
CID 107637469
6-methyl-N-(2,4,5-trichlorophenyl)-1,3-benzothiazol-2-amine
CID 78908955
N-(2-bromo-5-chlorophenyl)-6-chloro-1,3-benzothiazol-2-amine
CID 81274899
5-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile
CID 107926862
6-chloro-N-(2-fluoro-5-methylphenyl)-1,3-benzothiazol-2-amine
CID 79528338
6-methyl-N-(4-methylphenyl)-1,3-benzothiazol-2-amine
CID 12955114
6-methyl-N-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-amine
CID 79142410
N-(3,5-dibromo-2-pyridinyl)-6-methyl-1,3-benzothiazol-2-amine
CID 113413804
N-(4-fluoro-2-iodophenyl)-6-methyl-1,3-benzothiazol-2-amine
CID 79766011
6-methyl-N-(2,3,4-trimethoxyphenyl)-1,3-benzothiazol-2-amine
CID 86577101
4-chloro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile
CID 63516010

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,3-dichlorophenyl)-6-methyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-(4-bromo-2,3-dichlorophenyl)-6-methyl-1,3-benzothiazol-2-amine (CID 107791695) is N-(4-bromo-2,3-dichlorophenyl)-6-methyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(4-bromo-2,3-dichlorophenyl)-6-methyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(4-bromo-2,3-dichlorophenyl)-6-methyl-1,3-benzothiazol-2-amine is Cc1ccc2nc(Nc3ccc(Br)c(Cl)c3Cl)sc2c1.
What is the InChIKey of N-(4-bromo-2,3-dichlorophenyl)-6-methyl-1,3-benzothiazol-2-amine?
The InChIKey is KSHDOWJXLBKPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrCl2N2S/c1-7-2-4-9-11(6-7)20-14(18-9)19-10-5-3-8(15)12(16)13(10)17/h2-6H,1H3,(H,18,19).
What are the key properties of N-(4-bromo-2,3-dichlorophenyl)-6-methyl-1,3-benzothiazol-2-amine?
N-(4-bromo-2,3-dichlorophenyl)-6-methyl-1,3-benzothiazol-2-amine has a molecular weight of 388.12 g/mol, XLogP of 6.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,3-dichlorophenyl)-6-methyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 107791695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).