N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-chloro-3-fluoroaniline

C15H12ClFN2S — CID 43721521

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-4-chloro-3-fluoroaniline
SMILESCC(Nc1ccc(Cl)c(F)c1)c1nc2ccccc2s1
InChIInChI=1S/C15H12ClFN2S/c1-9(18-10-6-7-11(16)12(17)8-10)15-19-13-4-2-3-5-14(13)20-15/h2-9,18H,1H3
InChIKeyRDPNOGBCYBUCFJ-UHFFFAOYSA-N
MW306.79 g/mol
LogP5.26
Rot. Bonds3

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-chloro-3-fluoroaniline

N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-chloro-3-fluoroaniline (PubChem CID 43721521) has the molecular formula C15H12ClFN2S and a molecular weight of 306.79 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-chloro-3-fluoroaniline.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-4-chloro-3-fluoroaniline
PubChem CID43721521
Molecular FormulaC15H12ClFN2S
Molecular Weight306.79 g/mol
Exact Mass306.04
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-4-chloro-3-fluoroaniline
SMILESCC(Nc1ccc(Cl)c(F)c1)c1nc2ccccc2s1
InChIInChI=1S/C15H12ClFN2S/c1-9(18-10-6-7-11(16)12(17)8-10)15-19-13-4-2-3-5-14(13)20-15/h2-9,18H,1H3
InChIKeyRDPNOGBCYBUCFJ-UHFFFAOYSA-N
XLogP5.26
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.79
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-chloro-3-fluoroaniline?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-chloro-3-fluoroaniline (CID 43721521) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-chloro-3-fluoroaniline.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-chloro-3-fluoroaniline?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-chloro-3-fluoroaniline is CC(Nc1ccc(Cl)c(F)c1)c1nc2ccccc2s1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-chloro-3-fluoroaniline?
The InChIKey is RDPNOGBCYBUCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2S/c1-9(18-10-6-7-11(16)12(17)8-10)15-19-13-4-2-3-5-14(13)20-15/h2-9,18H,1H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-chloro-3-fluoroaniline?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-chloro-3-fluoroaniline has a molecular weight of 306.79 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-chloro-3-fluoroaniline is sourced from PubChem (CID 43721521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).