N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfanylaniline

C16H16N2S2 — CID 43177642

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfanylaniline
SMILESCSc1cccc(NC(C)c2nc3ccccc3s2)c1
InChIInChI=1S/C16H16N2S2/c1-11(17-12-6-5-7-13(10-12)19-2)16-18-14-8-3-4-9-15(14)20-16/h3-11,17H,1-2H3
InChIKeyPFIARGDQVWDODC-UHFFFAOYSA-N
MW300.45 g/mol
LogP5.19
Rot. Bonds4

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfanylaniline

N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfanylaniline (PubChem CID 43177642) has the molecular formula C16H16N2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfanylaniline.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfanylaniline
PubChem CID43177642
Molecular FormulaC16H16N2S2
Molecular Weight300.45 g/mol
Exact Mass300.08
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfanylaniline
SMILESCSc1cccc(NC(C)c2nc3ccccc3s2)c1
InChIInChI=1S/C16H16N2S2/c1-11(17-12-6-5-7-13(10-12)19-2)16-18-14-8-3-4-9-15(14)20-16/h3-11,17H,1-2H3
InChIKeyPFIARGDQVWDODC-UHFFFAOYSA-N
XLogP5.19
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.45
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-bromo-4-fluoroaniline
CID 104775729
N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-chloro-3-fluoroaniline
CID 43721521
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-iodo-4-methylaniline
CID 43228564
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-bromo-5-methylaniline
CID 107582078
N-[1-(2,6-difluorophenyl)ethyl]-3-methylsulfanylaniline
CID 43191040
2-[1-(3-methylsulfanylanilino)ethyl]benzene-1,3-diol
CID 107710302
1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 60672734
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfanylpropan-2-amine
CID 115721848
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-4-fluoroaniline
CID 43086158
N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-bromo-2-fluoroaniline
CID 43555330
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2,4-dichloroaniline
CID 43082359
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-chloro-2-methylaniline
CID 43078348

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfanylaniline?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfanylaniline (CID 43177642) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfanylaniline.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfanylaniline?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfanylaniline is CSc1cccc(NC(C)c2nc3ccccc3s2)c1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfanylaniline?
The InChIKey is PFIARGDQVWDODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S2/c1-11(17-12-6-5-7-13(10-12)19-2)16-18-14-8-3-4-9-15(14)20-16/h3-11,17H,1-2H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfanylaniline?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfanylaniline has a molecular weight of 300.45 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfanylaniline is sourced from PubChem (CID 43177642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).