2,6-dichloro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline

C13H7Cl2FN2S — CID 82830356

IUPAC2,6-dichloro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline
SMILESNc1c(Cl)cc(-c2nc3cc(F)ccc3s2)cc1Cl
InChIInChI=1S/C13H7Cl2FN2S/c14-8-3-6(4-9(15)12(8)17)13-18-10-5-7(16)1-2-11(10)19-13/h1-5H,17H2
InChIKeyHEPSHUALGBEFNL-UHFFFAOYSA-N
MW313.18 g/mol
LogP4.99
Rot. Bonds1

About 2,6-dichloro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline

2,6-dichloro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline (PubChem CID 82830356) has the molecular formula C13H7Cl2FN2S and a molecular weight of 313.18 g/mol. Its IUPAC name is 2,6-dichloro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound Name2,6-dichloro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline
PubChem CID82830356
Molecular FormulaC13H7Cl2FN2S
Molecular Weight313.18 g/mol
Exact Mass311.97
IUPAC Name2,6-dichloro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline
SMILESNc1c(Cl)cc(-c2nc3cc(F)ccc3s2)cc1Cl
InChIInChI=1S/C13H7Cl2FN2S/c14-8-3-6(4-9(15)12(8)17)13-18-10-5-7(16)1-2-11(10)19-13/h1-5H,17H2
InChIKeyHEPSHUALGBEFNL-UHFFFAOYSA-N
XLogP4.99
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,6-dichloro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-dichloro-4-(5-chloro-1,3-benzothiazol-2-yl)aniline
CID 82830212
2-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-6-methylaniline
CID 134517914
6-fluoro-2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
CID 50850082
2-(3,5-dichlorophenyl)-6-fluoro-1,3-benzothiazole
CID 50850016
3-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline
CID 107795244
2,6-dichloro-4-(6-ethyl-1,3-benzothiazol-2-yl)aniline
CID 54858964
2,6-dichloro-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 82830716
5-fluoro-2-(3-fluoro-4-methoxyphenyl)-1,3-benzothiazole
CID 11514632
2-(5-fluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxyaniline
CID 43305621
2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
CID 50849600
2-(4-methylphenyl)-1,3-benzothiazol-5-amine
CID 67331050
2-chloro-5-fluoro-1,3-benzothiazole;sulfuryl dichloride
CID 162161137

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline?
The IUPAC name of 2,6-dichloro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline (CID 82830356) is 2,6-dichloro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for 2,6-dichloro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline?
The canonical SMILES for 2,6-dichloro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline is Nc1c(Cl)cc(-c2nc3cc(F)ccc3s2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline?
The InChIKey is HEPSHUALGBEFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2FN2S/c14-8-3-6(4-9(15)12(8)17)13-18-10-5-7(16)1-2-11(10)19-13/h1-5H,17H2.
What are the key properties of 2,6-dichloro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline?
2,6-dichloro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline has a molecular weight of 313.18 g/mol, XLogP of 4.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 82830356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).