1-(1,3-benzothiazol-2-yl)-N-[(3-chlorophenyl)methyl]ethanamine

C16H15ClN2S — CID 60671755

IUPAC1-(1,3-benzothiazol-2-yl)-N-[(3-chlorophenyl)methyl]ethanamine
SMILESCC(NCc1cccc(Cl)c1)c1nc2ccccc2s1
InChIInChI=1S/C16H15ClN2S/c1-11(18-10-12-5-4-6-13(17)9-12)16-19-14-7-2-3-8-15(14)20-16/h2-9,11,18H,10H2,1H3
InChIKeyZFUWBJKFDSKTQU-UHFFFAOYSA-N
MW302.83 g/mol
LogP4.80
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-N-[(3-chlorophenyl)methyl]ethanamine

1-(1,3-benzothiazol-2-yl)-N-[(3-chlorophenyl)methyl]ethanamine (PubChem CID 60671755) has the molecular formula C16H15ClN2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-N-[(3-chlorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-N-[(3-chlorophenyl)methyl]ethanamine
PubChem CID60671755
Molecular FormulaC16H15ClN2S
Molecular Weight302.83 g/mol
Exact Mass302.06
IUPAC Name1-(1,3-benzothiazol-2-yl)-N-[(3-chlorophenyl)methyl]ethanamine
SMILESCC(NCc1cccc(Cl)c1)c1nc2ccccc2s1
InChIInChI=1S/C16H15ClN2S/c1-11(18-10-12-5-4-6-13(17)9-12)16-19-14-7-2-3-8-15(14)20-16/h2-9,11,18H,10H2,1H3
InChIKeyZFUWBJKFDSKTQU-UHFFFAOYSA-N
XLogP4.80
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzothiazol-2-yl)propanenitrile;(3-chlorophenyl)methanol
CID 177341624
N-[(3-chlorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 63096277
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2,4-dichloroaniline
CID 43082359
1-(1,3-benzothiazol-2-yl)-N-[2-(5-chlorothiophen-2-yl)ethyl]ethanamine
CID 103779283
1-(1,3-benzothiazol-2-yl)-N-(pyridazin-3-ylmethyl)ethanamine
CID 106895025
1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 60672734
1-(1,3-benzothiazol-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]ethanamine
CID 62846238
N-[1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine
CID 79873391
1-(1,3-benzothiazol-2-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 54896322
(1R)-N-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81363703
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 43179013
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N'-benzyl-N'-methylpropane-1,3-diamine
CID 113219610

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-[(3-chlorophenyl)methyl]ethanamine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-[(3-chlorophenyl)methyl]ethanamine (CID 60671755) is 1-(1,3-benzothiazol-2-yl)-N-[(3-chlorophenyl)methyl]ethanamine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-N-[(3-chlorophenyl)methyl]ethanamine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-N-[(3-chlorophenyl)methyl]ethanamine is CC(NCc1cccc(Cl)c1)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-N-[(3-chlorophenyl)methyl]ethanamine?
The InChIKey is ZFUWBJKFDSKTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2S/c1-11(18-10-12-5-4-6-13(17)9-12)16-19-14-7-2-3-8-15(14)20-16/h2-9,11,18H,10H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-N-[(3-chlorophenyl)methyl]ethanamine?
1-(1,3-benzothiazol-2-yl)-N-[(3-chlorophenyl)methyl]ethanamine has a molecular weight of 302.83 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-N-[(3-chlorophenyl)methyl]ethanamine is sourced from PubChem (CID 60671755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).