2-N-(4-bromo-3-methoxyphenyl)-1,3-benzothiazole-2,6-diamine

C14H12BrN3OS — CID 82857943

IUPAC2-N-(4-bromo-3-methoxyphenyl)-1,3-benzothiazole-2,6-diamine
SMILESCOc1cc(Nc2nc3ccc(N)cc3s2)ccc1Br
InChIInChI=1S/C14H12BrN3OS/c1-19-12-7-9(3-4-10(12)15)17-14-18-11-5-2-8(16)6-13(11)20-14/h2-7H,16H2,1H3,(H,17,18)
InChIKeySWXFBPBJCHARAL-UHFFFAOYSA-N
MW350.24 g/mol
LogP4.39
Rot. Bonds3

About 2-N-(4-bromo-3-methoxyphenyl)-1,3-benzothiazole-2,6-diamine

2-N-(4-bromo-3-methoxyphenyl)-1,3-benzothiazole-2,6-diamine (PubChem CID 82857943) has the molecular formula C14H12BrN3OS and a molecular weight of 350.24 g/mol. Its IUPAC name is 2-N-(4-bromo-3-methoxyphenyl)-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-3-methoxyphenyl)-1,3-benzothiazole-2,6-diamine
PubChem CID82857943
Molecular FormulaC14H12BrN3OS
Molecular Weight350.24 g/mol
Exact Mass348.99
IUPAC Name2-N-(4-bromo-3-methoxyphenyl)-1,3-benzothiazole-2,6-diamine
SMILESCOc1cc(Nc2nc3ccc(N)cc3s2)ccc1Br
InChIInChI=1S/C14H12BrN3OS/c1-19-12-7-9(3-4-10(12)15)17-14-18-11-5-2-8(16)6-13(11)20-14/h2-7H,16H2,1H3,(H,17,18)
InChIKeySWXFBPBJCHARAL-UHFFFAOYSA-N
XLogP4.39
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-N-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-amine
CID 79524842
2-N-(3-bromo-4-fluorophenyl)-1,3-benzothiazole-2,6-diamine
CID 104775625
N-(3,4-dimethoxyphenyl)-6-methyl-1,3-benzothiazol-2-amine
CID 79128816
4-N-(4-bromo-3-methoxyphenyl)benzene-1,4-diamine
CID 82857790
2-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methoxybenzonitrile
CID 107466529
2-N-(3-propan-2-ylphenyl)-1,3-benzothiazole-2,6-diamine
CID 63402912
N-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 53414489
N-(6-bromo-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine
CID 43968857
2-N-(2-bromo-4-fluorophenyl)-1,3-benzothiazole-2,6-diamine
CID 55186737
2-(3-fluoro-4-methoxyanilino)-1,3-benzothiazol-6-ol
CID 142733980
4-N-(4-bromo-3-methoxyphenyl)-6-N-methylpyrimidine-2,4,6-triamine
CID 82862436
4-amino-2-(4-bromo-3-methoxyanilino)benzamide
CID 82858027

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-3-methoxyphenyl)-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2-N-(4-bromo-3-methoxyphenyl)-1,3-benzothiazole-2,6-diamine (CID 82857943) is 2-N-(4-bromo-3-methoxyphenyl)-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2-N-(4-bromo-3-methoxyphenyl)-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2-N-(4-bromo-3-methoxyphenyl)-1,3-benzothiazole-2,6-diamine is COc1cc(Nc2nc3ccc(N)cc3s2)ccc1Br.
What is the InChIKey of 2-N-(4-bromo-3-methoxyphenyl)-1,3-benzothiazole-2,6-diamine?
The InChIKey is SWXFBPBJCHARAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3OS/c1-19-12-7-9(3-4-10(12)15)17-14-18-11-5-2-8(16)6-13(11)20-14/h2-7H,16H2,1H3,(H,17,18).
What are the key properties of 2-N-(4-bromo-3-methoxyphenyl)-1,3-benzothiazole-2,6-diamine?
2-N-(4-bromo-3-methoxyphenyl)-1,3-benzothiazole-2,6-diamine has a molecular weight of 350.24 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-bromo-3-methoxyphenyl)-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 82857943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).