2-[(3-bromophenyl)methyl]-1,3-benzothiazol-6-amine

C14H11BrN2S — CID 66204024

IUPAC2-[(3-bromophenyl)methyl]-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(Cc3cccc(Br)c3)sc2c1
InChIInChI=1S/C14H11BrN2S/c15-10-3-1-2-9(6-10)7-14-17-12-5-4-11(16)8-13(12)18-14/h1-6,8H,7,16H2
InChIKeyCSVHQZKZXDRFOX-UHFFFAOYSA-N
MW319.23 g/mol
LogP4.23
Rot. Bonds2

About 2-[(3-bromophenyl)methyl]-1,3-benzothiazol-6-amine

2-[(3-bromophenyl)methyl]-1,3-benzothiazol-6-amine (PubChem CID 66204024) has the molecular formula C14H11BrN2S and a molecular weight of 319.23 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-1,3-benzothiazol-6-amine
PubChem CID66204024
Molecular FormulaC14H11BrN2S
Molecular Weight319.23 g/mol
Exact Mass317.98
IUPAC Name2-[(3-bromophenyl)methyl]-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(Cc3cccc(Br)c3)sc2c1
InChIInChI=1S/C14H11BrN2S/c15-10-3-1-2-9(6-10)7-14-17-12-5-4-11(16)8-13(12)18-14/h1-6,8H,7,16H2
InChIKeyCSVHQZKZXDRFOX-UHFFFAOYSA-N
XLogP4.23
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(naphthalen-2-ylmethyl)-1,3-benzothiazol-6-amine
CID 66203826
3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
CID 79147705
4-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]aniline
CID 54859288
3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline
CID 65345737
3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
CID 65345782
2-(phenylsulfanylmethyl)-1,3-benzothiazol-6-amine
CID 79206609
6-[(3-bromophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 82489989
(2-benzyl-1,3-benzothiazol-6-yl)methanol
CID 177267046
[2-[(3-bromophenyl)methyl]-4-tert-butyl-1,3-thiazol-5-yl]methanamine
CID 114361104
5-[(3-bromophenyl)methyl]-3-chloro-1,2,4-thiadiazole
CID 102943987
4-(4-bromophenyl)-2-[(3-bromophenyl)methyl]-5-methyl-1,3-thiazole
CID 79832407
6-bromo-2-(1,3-thiazol-2-ylmethyl)-1,3-benzothiazole
CID 158770073

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-1,3-benzothiazol-6-amine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-1,3-benzothiazol-6-amine (CID 66204024) is 2-[(3-bromophenyl)methyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-1,3-benzothiazol-6-amine is Nc1ccc2nc(Cc3cccc(Br)c3)sc2c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-1,3-benzothiazol-6-amine?
The InChIKey is CSVHQZKZXDRFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2S/c15-10-3-1-2-9(6-10)7-14-17-12-5-4-11(16)8-13(12)18-14/h1-6,8H,7,16H2.
What are the key properties of 2-[(3-bromophenyl)methyl]-1,3-benzothiazol-6-amine?
2-[(3-bromophenyl)methyl]-1,3-benzothiazol-6-amine has a molecular weight of 319.23 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 66204024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).