2-(1,3-benzothiazol-2-yl)-1-(5-chloro-2-methylphenyl)-N-methylethanamine

C17H17ClN2S — CID 82871636

IUPAC2-(1,3-benzothiazol-2-yl)-1-(5-chloro-2-methylphenyl)-N-methylethanamine
SMILESCNC(Cc1nc2ccccc2s1)c1cc(Cl)ccc1C
InChIInChI=1S/C17H17ClN2S/c1-11-7-8-12(18)9-13(11)15(19-2)10-17-20-14-5-3-4-6-16(14)21-17/h3-9,15,19H,10H2,1-2H3
InChIKeyBXQQRJQYSRPBNL-UHFFFAOYSA-N
MW316.86 g/mol
LogP4.76
Rot. Bonds4

About 2-(1,3-benzothiazol-2-yl)-1-(5-chloro-2-methylphenyl)-N-methylethanamine

2-(1,3-benzothiazol-2-yl)-1-(5-chloro-2-methylphenyl)-N-methylethanamine (PubChem CID 82871636) has the molecular formula C17H17ClN2S and a molecular weight of 316.86 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-1-(5-chloro-2-methylphenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-1-(5-chloro-2-methylphenyl)-N-methylethanamine
PubChem CID82871636
Molecular FormulaC17H17ClN2S
Molecular Weight316.86 g/mol
Exact Mass316.08
IUPAC Name2-(1,3-benzothiazol-2-yl)-1-(5-chloro-2-methylphenyl)-N-methylethanamine
SMILESCNC(Cc1nc2ccccc2s1)c1cc(Cl)ccc1C
InChIInChI=1S/C17H17ClN2S/c1-11-7-8-12(18)9-13(11)15(19-2)10-17-20-14-5-3-4-6-16(14)21-17/h3-9,15,19H,10H2,1-2H3
InChIKeyBXQQRJQYSRPBNL-UHFFFAOYSA-N
XLogP4.76
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.86
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-bromo-2-(5-chloro-2-methylphenyl)ethyl]-1,3-benzothiazole
CID 82890302
[2-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)ethyl]hydrazine
CID 105325082
2-(1,3-benzothiazol-2-yl)-1-(1,3-dimethylpyrazol-4-yl)-N-methylethanamine
CID 102804188
2-(1,3-benzothiazol-2-yl)-N-methyl-1-pyrimidin-2-ylethanamine
CID 79819181
2-(1,3-benzothiazol-2-yl)-1-(3,5-dibromophenyl)-N-methylethanamine
CID 107976569
2-(1,3-benzothiazol-2-yl)-N-methyl-1-(4-methyl-2-pyridinyl)ethanamine
CID 79818452
2-(1,3-benzothiazol-2-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
CID 80537919
2-[2-chloro-2-(2-methylphenyl)ethyl]-1,3-benzothiazole
CID 66458930
2-[2-(5-bromo-2-methylphenyl)-2-chloroethyl]-1,3-benzothiazole
CID 66460951
1-(1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenyl)-N-methylethanamine
CID 43314686
[2-(1,3-benzothiazol-2-yl)-1-(3-chloro-5-methylphenyl)ethyl]hydrazine
CID 105325041
3-(1,3-benzothiazol-2-yl)-N-methyl-2-(2-methylphenyl)propan-1-amine
CID 104631907

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(5-chloro-2-methylphenyl)-N-methylethanamine?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(5-chloro-2-methylphenyl)-N-methylethanamine (CID 82871636) is 2-(1,3-benzothiazol-2-yl)-1-(5-chloro-2-methylphenyl)-N-methylethanamine.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-1-(5-chloro-2-methylphenyl)-N-methylethanamine?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-1-(5-chloro-2-methylphenyl)-N-methylethanamine is CNC(Cc1nc2ccccc2s1)c1cc(Cl)ccc1C.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-1-(5-chloro-2-methylphenyl)-N-methylethanamine?
The InChIKey is BXQQRJQYSRPBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2S/c1-11-7-8-12(18)9-13(11)15(19-2)10-17-20-14-5-3-4-6-16(14)21-17/h3-9,15,19H,10H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-1-(5-chloro-2-methylphenyl)-N-methylethanamine?
2-(1,3-benzothiazol-2-yl)-1-(5-chloro-2-methylphenyl)-N-methylethanamine has a molecular weight of 316.86 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-1-(5-chloro-2-methylphenyl)-N-methylethanamine is sourced from PubChem (CID 82871636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).