2-(7-chloro-1,3-benzothiazol-2-yl)-5-fluoroaniline

C13H8ClFN2S — CID 43306303

IUPAC2-(7-chloro-1,3-benzothiazol-2-yl)-5-fluoroaniline
SMILESNc1cc(F)ccc1-c1nc2cccc(Cl)c2s1
InChIInChI=1S/C13H8ClFN2S/c14-9-2-1-3-11-12(9)18-13(17-11)8-5-4-7(15)6-10(8)16/h1-6H,16H2
InChIKeySGMCXURHPJOXES-UHFFFAOYSA-N
MW278.74 g/mol
LogP4.34
Rot. Bonds1

About 2-(7-chloro-1,3-benzothiazol-2-yl)-5-fluoroaniline

2-(7-chloro-1,3-benzothiazol-2-yl)-5-fluoroaniline (PubChem CID 43306303) has the molecular formula C13H8ClFN2S and a molecular weight of 278.74 g/mol. Its IUPAC name is 2-(7-chloro-1,3-benzothiazol-2-yl)-5-fluoroaniline.

Molecular Properties

Compound Name2-(7-chloro-1,3-benzothiazol-2-yl)-5-fluoroaniline
PubChem CID43306303
Molecular FormulaC13H8ClFN2S
Molecular Weight278.74 g/mol
Exact Mass278.01
IUPAC Name2-(7-chloro-1,3-benzothiazol-2-yl)-5-fluoroaniline
SMILESNc1cc(F)ccc1-c1nc2cccc(Cl)c2s1
InChIInChI=1S/C13H8ClFN2S/c14-9-2-1-3-11-12(9)18-13(17-11)8-5-4-7(15)6-10(8)16/h1-6H,16H2
InChIKeySGMCXURHPJOXES-UHFFFAOYSA-N
XLogP4.34
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1,3-benzothiazol-2-yl)-5-fluoroaniline?
The IUPAC name of 2-(7-chloro-1,3-benzothiazol-2-yl)-5-fluoroaniline (CID 43306303) is 2-(7-chloro-1,3-benzothiazol-2-yl)-5-fluoroaniline.
What is the SMILES notation for 2-(7-chloro-1,3-benzothiazol-2-yl)-5-fluoroaniline?
The canonical SMILES for 2-(7-chloro-1,3-benzothiazol-2-yl)-5-fluoroaniline is Nc1cc(F)ccc1-c1nc2cccc(Cl)c2s1.
What is the InChIKey of 2-(7-chloro-1,3-benzothiazol-2-yl)-5-fluoroaniline?
The InChIKey is SGMCXURHPJOXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2S/c14-9-2-1-3-11-12(9)18-13(17-11)8-5-4-7(15)6-10(8)16/h1-6H,16H2.
What are the key properties of 2-(7-chloro-1,3-benzothiazol-2-yl)-5-fluoroaniline?
2-(7-chloro-1,3-benzothiazol-2-yl)-5-fluoroaniline has a molecular weight of 278.74 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1,3-benzothiazol-2-yl)-5-fluoroaniline is sourced from PubChem (CID 43306303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).