4-(1,2-benzothiazol-4-yloxy)-3-chloro-5-fluoroaniline

C13H8ClFN2OS — CID 68629991

IUPAC4-(1,2-benzothiazol-4-yloxy)-3-chloro-5-fluoroaniline
SMILESNc1cc(F)c(Oc2cccc3sncc23)c(Cl)c1
InChIInChI=1S/C13H8ClFN2OS/c14-9-4-7(16)5-10(15)13(9)18-11-2-1-3-12-8(11)6-17-19-12/h1-6H,16H2
InChIKeyONANBLSSLRKGSI-UHFFFAOYSA-N
MW294.74 g/mol
LogP4.46
Rot. Bonds2

About 4-(1,2-benzothiazol-4-yloxy)-3-chloro-5-fluoroaniline

4-(1,2-benzothiazol-4-yloxy)-3-chloro-5-fluoroaniline (PubChem CID 68629991) has the molecular formula C13H8ClFN2OS and a molecular weight of 294.74 g/mol. Its IUPAC name is 4-(1,2-benzothiazol-4-yloxy)-3-chloro-5-fluoroaniline.

Molecular Properties

Compound Name4-(1,2-benzothiazol-4-yloxy)-3-chloro-5-fluoroaniline
PubChem CID68629991
Molecular FormulaC13H8ClFN2OS
Molecular Weight294.74 g/mol
Exact Mass294.00
IUPAC Name4-(1,2-benzothiazol-4-yloxy)-3-chloro-5-fluoroaniline
SMILESNc1cc(F)c(Oc2cccc3sncc23)c(Cl)c1
InChIInChI=1S/C13H8ClFN2OS/c14-9-4-7(16)5-10(15)13(9)18-11-2-1-3-12-8(11)6-17-19-12/h1-6H,16H2
InChIKeyONANBLSSLRKGSI-UHFFFAOYSA-N
XLogP4.46
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2-benzothiazol-4-yloxy)-3-chloro-5-fluoroaniline?
The IUPAC name of 4-(1,2-benzothiazol-4-yloxy)-3-chloro-5-fluoroaniline (CID 68629991) is 4-(1,2-benzothiazol-4-yloxy)-3-chloro-5-fluoroaniline.
What is the SMILES notation for 4-(1,2-benzothiazol-4-yloxy)-3-chloro-5-fluoroaniline?
The canonical SMILES for 4-(1,2-benzothiazol-4-yloxy)-3-chloro-5-fluoroaniline is Nc1cc(F)c(Oc2cccc3sncc23)c(Cl)c1.
What is the InChIKey of 4-(1,2-benzothiazol-4-yloxy)-3-chloro-5-fluoroaniline?
The InChIKey is ONANBLSSLRKGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2OS/c14-9-4-7(16)5-10(15)13(9)18-11-2-1-3-12-8(11)6-17-19-12/h1-6H,16H2.
What are the key properties of 4-(1,2-benzothiazol-4-yloxy)-3-chloro-5-fluoroaniline?
4-(1,2-benzothiazol-4-yloxy)-3-chloro-5-fluoroaniline has a molecular weight of 294.74 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-benzothiazol-4-yloxy)-3-chloro-5-fluoroaniline is sourced from PubChem (CID 68629991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).