5-(2-bromo-4-fluorophenoxy)-2-methyl-1,3-benzothiazol-6-amine

C14H10BrFN2OS — CID 43450644

IUPAC5-(2-bromo-4-fluorophenoxy)-2-methyl-1,3-benzothiazol-6-amine
SMILESCc1nc2cc(Oc3ccc(F)cc3Br)c(N)cc2s1
InChIInChI=1S/C14H10BrFN2OS/c1-7-18-11-6-13(10(17)5-14(11)20-7)19-12-3-2-8(16)4-9(12)15/h2-6H,17H2,1H3
InChIKeyOFVGCARTWFVORD-UHFFFAOYSA-N
MW353.22 g/mol
LogP4.88
Rot. Bonds2

About 5-(2-bromo-4-fluorophenoxy)-2-methyl-1,3-benzothiazol-6-amine

5-(2-bromo-4-fluorophenoxy)-2-methyl-1,3-benzothiazol-6-amine (PubChem CID 43450644) has the molecular formula C14H10BrFN2OS and a molecular weight of 353.22 g/mol. Its IUPAC name is 5-(2-bromo-4-fluorophenoxy)-2-methyl-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name5-(2-bromo-4-fluorophenoxy)-2-methyl-1,3-benzothiazol-6-amine
PubChem CID43450644
Molecular FormulaC14H10BrFN2OS
Molecular Weight353.22 g/mol
Exact Mass351.97
IUPAC Name5-(2-bromo-4-fluorophenoxy)-2-methyl-1,3-benzothiazol-6-amine
SMILESCc1nc2cc(Oc3ccc(F)cc3Br)c(N)cc2s1
InChIInChI=1S/C14H10BrFN2OS/c1-7-18-11-6-13(10(17)5-14(11)20-7)19-12-3-2-8(16)4-9(12)15/h2-6H,17H2,1H3
InChIKeyOFVGCARTWFVORD-UHFFFAOYSA-N
XLogP4.88
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Methoxy-2-methyl-1,3-benzothiazol-6-amine
CID 759779
Cgp 20308
CID 173314
3-[(5-Fluoro-1,3-benzothiazol-2-yl)methoxy]aniline
CID 15237271
(E)-3-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]but-2-en-1-amine
CID 42623441
(Z)-3-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]but-2-en-1-amine
CID 67036125
3-Fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]but-2-en-1-amine
CID 67036126
5-((4-Bromobenzyl)oxy)-2-methylbenzo[d]thiazole
CID 171855020
2-[(2-Bromo-4-fluorophenoxy)methyl]-1,3-benzothiazole
CID 7694575
2-(4-bromo-2-fluorophenoxy)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 8026748
2-(2-bromo-4-fluorophenoxy)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 9473339
2-[(4-Bromo-2-fluorophenoxy)methyl]-1,3-benzothiazole
CID 27263072
2-Methyl-5-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-6-amine
CID 43450640

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-4-fluorophenoxy)-2-methyl-1,3-benzothiazol-6-amine?
The IUPAC name of 5-(2-bromo-4-fluorophenoxy)-2-methyl-1,3-benzothiazol-6-amine (CID 43450644) is 5-(2-bromo-4-fluorophenoxy)-2-methyl-1,3-benzothiazol-6-amine.
What is the SMILES notation for 5-(2-bromo-4-fluorophenoxy)-2-methyl-1,3-benzothiazol-6-amine?
The canonical SMILES for 5-(2-bromo-4-fluorophenoxy)-2-methyl-1,3-benzothiazol-6-amine is Cc1nc2cc(Oc3ccc(F)cc3Br)c(N)cc2s1.
What is the InChIKey of 5-(2-bromo-4-fluorophenoxy)-2-methyl-1,3-benzothiazol-6-amine?
The InChIKey is OFVGCARTWFVORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2OS/c1-7-18-11-6-13(10(17)5-14(11)20-7)19-12-3-2-8(16)4-9(12)15/h2-6H,17H2,1H3.
What are the key properties of 5-(2-bromo-4-fluorophenoxy)-2-methyl-1,3-benzothiazol-6-amine?
5-(2-bromo-4-fluorophenoxy)-2-methyl-1,3-benzothiazol-6-amine has a molecular weight of 353.22 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4-fluorophenoxy)-2-methyl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 43450644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).