N-[[3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluorophenyl]methyl]ethanamine

C16H15FN2S2 — CID 106533950

IUPACN-[[3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluorophenyl]methyl]ethanamine
SMILESCCNCc1cc(F)cc(Sc2nc3ccccc3s2)c1
InChIInChI=1S/C16H15FN2S2/c1-2-18-10-11-7-12(17)9-13(8-11)20-16-19-14-5-3-4-6-15(14)21-16/h3-9,18H,2,10H2,1H3
InChIKeyHWJCVTYTDVJFLY-UHFFFAOYSA-N
MW318.44 g/mol
LogP4.70
Rot. Bonds5

About N-[[3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluorophenyl]methyl]ethanamine

N-[[3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluorophenyl]methyl]ethanamine (PubChem CID 106533950) has the molecular formula C16H15FN2S2 and a molecular weight of 318.44 g/mol. Its IUPAC name is N-[[3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluorophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluorophenyl]methyl]ethanamine
PubChem CID106533950
Molecular FormulaC16H15FN2S2
Molecular Weight318.44 g/mol
Exact Mass318.07
IUPAC NameN-[[3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluorophenyl]methyl]ethanamine
SMILESCCNCc1cc(F)cc(Sc2nc3ccccc3s2)c1
InChIInChI=1S/C16H15FN2S2/c1-2-18-10-11-7-12(17)9-13(8-11)20-16-19-14-5-3-4-6-15(14)21-16/h3-9,18H,2,10H2,1H3
InChIKeyHWJCVTYTDVJFLY-UHFFFAOYSA-N
XLogP4.70
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluorophenyl]methyl]ethanamine 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

3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluoroaniline
CID 60875381
N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]ethanamine
CID 106534223
N-[(3-fluoro-5-propan-2-ylsulfanylphenyl)methyl]ethanamine
CID 106534100
N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]ethanamine
CID 104630931
1-[5-(1,3-benzothiazol-2-ylsulfanyl)-2-pyridinyl]propan-1-ol
CID 115941653
(1S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-fluorophenyl]ethanol
CID 63813808
1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanol
CID 63814574
1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-(3,4-difluorophenyl)urea
CID 163364545
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
1-[5-(1,3-benzothiazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one
CID 115939134
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 21234014
2-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-1,3-benzothiazole
CID 114072770

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluorophenyl]methyl]ethanamine?
The IUPAC name of N-[[3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluorophenyl]methyl]ethanamine (CID 106533950) is N-[[3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluorophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluorophenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluorophenyl]methyl]ethanamine is CCNCc1cc(F)cc(Sc2nc3ccccc3s2)c1.
What is the InChIKey of N-[[3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluorophenyl]methyl]ethanamine?
The InChIKey is HWJCVTYTDVJFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2S2/c1-2-18-10-11-7-12(17)9-13(8-11)20-16-19-14-5-3-4-6-15(14)21-16/h3-9,18H,2,10H2,1H3.
What are the key properties of N-[[3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluorophenyl]methyl]ethanamine?
N-[[3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluorophenyl]methyl]ethanamine has a molecular weight of 318.44 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluorophenyl]methyl]ethanamine is sourced from PubChem (CID 106533950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).