2-N-(4-chloro-2-fluorophenyl)-1,3-benzothiazole-2,6-diamine

C13H9ClFN3S — CID 55185596

IUPAC2-N-(4-chloro-2-fluorophenyl)-1,3-benzothiazole-2,6-diamine
SMILESNc1ccc2nc(Nc3ccc(Cl)cc3F)sc2c1
InChIInChI=1S/C13H9ClFN3S/c14-7-1-3-10(9(15)5-7)17-13-18-11-4-2-8(16)6-12(11)19-13/h1-6H,16H2,(H,17,18)
InChIKeyMJYSRBABZRZQJS-UHFFFAOYSA-N
MW293.75 g/mol
LogP4.41
Rot. Bonds2

About 2-N-(4-chloro-2-fluorophenyl)-1,3-benzothiazole-2,6-diamine

2-N-(4-chloro-2-fluorophenyl)-1,3-benzothiazole-2,6-diamine (PubChem CID 55185596) has the molecular formula C13H9ClFN3S and a molecular weight of 293.75 g/mol. Its IUPAC name is 2-N-(4-chloro-2-fluorophenyl)-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-chloro-2-fluorophenyl)-1,3-benzothiazole-2,6-diamine
PubChem CID55185596
Molecular FormulaC13H9ClFN3S
Molecular Weight293.75 g/mol
Exact Mass293.02
IUPAC Name2-N-(4-chloro-2-fluorophenyl)-1,3-benzothiazole-2,6-diamine
SMILESNc1ccc2nc(Nc3ccc(Cl)cc3F)sc2c1
InChIInChI=1S/C13H9ClFN3S/c14-7-1-3-10(9(15)5-7)17-13-18-11-4-2-8(16)6-12(11)19-13/h1-6H,16H2,(H,17,18)
InChIKeyMJYSRBABZRZQJS-UHFFFAOYSA-N
XLogP4.41
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 54.41
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

6-bromo-N-(4-chloro-2-fluorophenyl)-1,3-benzothiazol-2-amine
CID 79533991
6-chloro-N-(5-chloro-2-fluorophenyl)-1,3-benzothiazol-2-amine
CID 79527911
2-N-(2-bromo-4-fluorophenyl)-1,3-benzothiazole-2,6-diamine
CID 55186737
2-N-(3-bromo-4-fluorophenyl)-1,3-benzothiazole-2,6-diamine
CID 104775625
6-chloro-N-(2-fluoro-5-methylphenyl)-1,3-benzothiazol-2-amine
CID 79528338
6-chloro-N-(2,5-dichlorophenyl)-1,3-benzothiazol-2-amine
CID 79528843
6-chloro-N-(3,6-dichloropyridazin-4-yl)-1,3-benzothiazol-2-amine
CID 166929373
6-chloro-N-(3-fluoro-2-methylphenyl)-1,3-benzothiazol-2-amine
CID 79526478
N-(2-bromo-5-chlorophenyl)-6-chloro-1,3-benzothiazol-2-amine
CID 81274899
2-N-[(4-chlorophenyl)methyl]-1,3-benzothiazole-2,6-diamine
CID 63231401
6-chloro-N-(4-chlorophenyl)-1,3-benzothiazol-2-amine
CID 5044430
4-(1,3-benzothiazol-2-ylamino)-3-fluorobenzenecarbothioamide
CID 43657843

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chloro-2-fluorophenyl)-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2-N-(4-chloro-2-fluorophenyl)-1,3-benzothiazole-2,6-diamine (CID 55185596) is 2-N-(4-chloro-2-fluorophenyl)-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2-N-(4-chloro-2-fluorophenyl)-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2-N-(4-chloro-2-fluorophenyl)-1,3-benzothiazole-2,6-diamine is Nc1ccc2nc(Nc3ccc(Cl)cc3F)sc2c1.
What is the InChIKey of 2-N-(4-chloro-2-fluorophenyl)-1,3-benzothiazole-2,6-diamine?
The InChIKey is MJYSRBABZRZQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3S/c14-7-1-3-10(9(15)5-7)17-13-18-11-4-2-8(16)6-12(11)19-13/h1-6H,16H2,(H,17,18).
What are the key properties of 2-N-(4-chloro-2-fluorophenyl)-1,3-benzothiazole-2,6-diamine?
2-N-(4-chloro-2-fluorophenyl)-1,3-benzothiazole-2,6-diamine has a molecular weight of 293.75 g/mol, XLogP of 4.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chloro-2-fluorophenyl)-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 55185596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).