5-N-(3-bromo-4-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine

C14H11BrFN3S — CID 104775598

IUPAC5-N-(3-bromo-4-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(Nc3ccc(F)c(Br)c3)c(N)cc2s1
InChIInChI=1S/C14H11BrFN3S/c1-7-18-13-6-12(11(17)5-14(13)20-7)19-8-2-3-10(16)9(15)4-8/h2-6,19H,17H2,1H3
InChIKeyGVMNNRRUYMVJHU-UHFFFAOYSA-N
MW352.23 g/mol
LogP4.83
Rot. Bonds2

About 5-N-(3-bromo-4-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine

5-N-(3-bromo-4-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine (PubChem CID 104775598) has the molecular formula C14H11BrFN3S and a molecular weight of 352.23 g/mol. Its IUPAC name is 5-N-(3-bromo-4-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name5-N-(3-bromo-4-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
PubChem CID104775598
Molecular FormulaC14H11BrFN3S
Molecular Weight352.23 g/mol
Exact Mass350.98
IUPAC Name5-N-(3-bromo-4-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(Nc3ccc(F)c(Br)c3)c(N)cc2s1
InChIInChI=1S/C14H11BrFN3S/c1-7-18-13-6-12(11(17)5-14(13)20-7)19-8-2-3-10(16)9(15)4-8/h2-6,19H,17H2,1H3
InChIKeyGVMNNRRUYMVJHU-UHFFFAOYSA-N
XLogP4.83
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-N-(4-fluoro-3-methoxyphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 114837142
5-N-(4-bromo-2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 107608983
5-N-(4-fluoro-2-methylphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450580
3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]benzonitrile
CID 43450566
4-bromo-5-fluoro-1-N-(4-fluoro-3-methylphenyl)benzene-1,2-diamine
CID 66111335
4-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-3-bromobenzonitrile
CID 107787232
5-N-(2-chloro-4,6-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 83072875
5-N-(3-chloro-2-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450598
5-N-(2,5-dimethylphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450560
5-N-(2,6-dichlorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 65468508
2-methyl-5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-5,6-diamine
CID 43450525
2-N-(3-bromo-4-fluorophenyl)-1,3-benzothiazole-2,6-diamine
CID 104775625

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-bromo-4-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 5-N-(3-bromo-4-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine (CID 104775598) is 5-N-(3-bromo-4-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 5-N-(3-bromo-4-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 5-N-(3-bromo-4-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine is Cc1nc2cc(Nc3ccc(F)c(Br)c3)c(N)cc2s1.
What is the InChIKey of 5-N-(3-bromo-4-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
The InChIKey is GVMNNRRUYMVJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN3S/c1-7-18-13-6-12(11(17)5-14(13)20-7)19-8-2-3-10(16)9(15)4-8/h2-6,19H,17H2,1H3.
What are the key properties of 5-N-(3-bromo-4-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
5-N-(3-bromo-4-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine has a molecular weight of 352.23 g/mol, XLogP of 4.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-bromo-4-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 104775598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).