(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-chlorophenyl)ethanamine

C16H15ClN2S — CID 29054834

IUPAC(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-chlorophenyl)ethanamine
SMILESC[C@H](NCc1nc2ccccc2s1)c1ccccc1Cl
InChIInChI=1S/C16H15ClN2S/c1-11(12-6-2-3-7-13(12)17)18-10-16-19-14-8-4-5-9-15(14)20-16/h2-9,11,18H,10H2,1H3/t11-/m0/s1
InChIKeyRCRHJXCDQPWSDT-NSHDSACASA-N
MW302.83 g/mol
LogP4.80
Rot. Bonds4

About (1S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-chlorophenyl)ethanamine

(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-chlorophenyl)ethanamine (PubChem CID 29054834) has the molecular formula C16H15ClN2S and a molecular weight of 302.83 g/mol. Its IUPAC name is (1S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-chlorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-chlorophenyl)ethanamine
PubChem CID29054834
Molecular FormulaC16H15ClN2S
Molecular Weight302.83 g/mol
Exact Mass302.06
IUPAC Name(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-chlorophenyl)ethanamine
SMILESC[C@H](NCc1nc2ccccc2s1)c1ccccc1Cl
InChIInChI=1S/C16H15ClN2S/c1-11(12-6-2-3-7-13(12)17)18-10-16-19-14-8-4-5-9-15(14)20-16/h2-9,11,18H,10H2,1H3/t11-/m0/s1
InChIKeyRCRHJXCDQPWSDT-NSHDSACASA-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

(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 28665271
(1S)-1-(2-chlorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 81378017
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 28665251
N-(1,3-benzothiazol-2-ylmethyl)-1-(1,3-dimethylpyrazol-4-yl)ethanamine
CID 65192059
(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-(2-chlorophenyl)ethanamine
CID 81374029
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethanamine
CID 43109519
3-[1-(1,3-benzothiazol-2-ylmethylamino)ethyl]phenol
CID 43204573
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 28665345
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-methylthiophen-2-yl)ethanamine
CID 63991028
N-(1,3-benzothiazol-2-yl)-2-[1-(2-chlorophenyl)ethylamino]acetamide
CID 78825100
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-methylpyrazin-2-yl)ethanamine
CID 102613282
N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine
CID 43204584

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-chlorophenyl)ethanamine?
The IUPAC name of (1S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-chlorophenyl)ethanamine (CID 29054834) is (1S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-chlorophenyl)ethanamine.
What is the SMILES notation for (1S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-chlorophenyl)ethanamine?
The canonical SMILES for (1S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-chlorophenyl)ethanamine is C[C@H](NCc1nc2ccccc2s1)c1ccccc1Cl.
What is the InChIKey of (1S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-chlorophenyl)ethanamine?
The InChIKey is RCRHJXCDQPWSDT-NSHDSACASA-N. The full InChI is InChI=1S/C16H15ClN2S/c1-11(12-6-2-3-7-13(12)17)18-10-16-19-14-8-4-5-9-15(14)20-16/h2-9,11,18H,10H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-chlorophenyl)ethanamine?
(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-chlorophenyl)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 (1S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-chlorophenyl)ethanamine is sourced from PubChem (CID 29054834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).