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

C17H17ClN2S — CID 81374029

IUPAC(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-(2-chlorophenyl)ethanamine
SMILESCC(N[C@@H](C)c1ccccc1Cl)c1nc2ccccc2s1
InChIInChI=1S/C17H17ClN2S/c1-11(13-7-3-4-8-14(13)18)19-12(2)17-20-15-9-5-6-10-16(15)21-17/h3-12,19H,1-2H3/t11-,12?/m0/s1
InChIKeyWJNLOVPGFORPQA-PXYINDEMSA-N
MW316.86 g/mol
LogP5.36
Rot. Bonds4

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

(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-(2-chlorophenyl)ethanamine (PubChem CID 81374029) has the molecular formula C17H17ClN2S and a molecular weight of 316.86 g/mol. Its IUPAC name is (1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-(2-chlorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-(2-chlorophenyl)ethanamine
PubChem CID81374029
Molecular FormulaC17H17ClN2S
Molecular Weight316.86 g/mol
Exact Mass316.08
IUPAC Name(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-(2-chlorophenyl)ethanamine
SMILESCC(N[C@@H](C)c1ccccc1Cl)c1nc2ccccc2s1
InChIInChI=1S/C17H17ClN2S/c1-11(13-7-3-4-8-14(13)18)19-12(2)17-20-15-9-5-6-10-16(15)21-17/h3-12,19H,1-2H3/t11-,12?/m0/s1
InChIKeyWJNLOVPGFORPQA-PXYINDEMSA-N
XLogP5.36
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.86
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1,3-benzothiazol-2-yl)ethyl]but-3-yn-2-amine
CID 114414954
(1R)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine
CID 81405707
(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-thiophen-2-ylethanamine
CID 81398235
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine
CID 43181009
(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine
CID 81405873
(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-chlorophenyl)ethanamine
CID 29054834
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-4-fluoroaniline
CID 43086158
N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpent-1-yn-3-amine
CID 114202107
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
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-thiophen-3-ylethanamine
CID 62841659
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 9048566

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-(2-chlorophenyl)ethanamine?
The IUPAC name of (1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-(2-chlorophenyl)ethanamine (CID 81374029) is (1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-(2-chlorophenyl)ethanamine.
What is the SMILES notation for (1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-(2-chlorophenyl)ethanamine?
The canonical SMILES for (1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-(2-chlorophenyl)ethanamine is CC(N[C@@H](C)c1ccccc1Cl)c1nc2ccccc2s1.
What is the InChIKey of (1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-(2-chlorophenyl)ethanamine?
The InChIKey is WJNLOVPGFORPQA-PXYINDEMSA-N. The full InChI is InChI=1S/C17H17ClN2S/c1-11(13-7-3-4-8-14(13)18)19-12(2)17-20-15-9-5-6-10-16(15)21-17/h3-12,19H,1-2H3/t11-,12?/m0/s1.
What are the key properties of (1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-(2-chlorophenyl)ethanamine?
(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-(2-chlorophenyl)ethanamine has a molecular weight of 316.86 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-(2-chlorophenyl)ethanamine is sourced from PubChem (CID 81374029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).