1-(1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenyl)-N-methylethanamine

C16H14Cl2N2S — CID 43314686

IUPAC1-(1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(Cl)cc1Cl)c1nc2ccccc2s1
InChIInChI=1S/C16H14Cl2N2S/c1-19-14(8-10-6-7-11(17)9-12(10)18)16-20-13-4-2-3-5-15(13)21-16/h2-7,9,14,19H,8H2,1H3
InChIKeySWKNQHUBLRWIGC-UHFFFAOYSA-N
MW337.28 g/mol
LogP5.11
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenyl)-N-methylethanamine

1-(1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenyl)-N-methylethanamine (PubChem CID 43314686) has the molecular formula C16H14Cl2N2S and a molecular weight of 337.28 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenyl)-N-methylethanamine
PubChem CID43314686
Molecular FormulaC16H14Cl2N2S
Molecular Weight337.28 g/mol
Exact Mass336.03
IUPAC Name1-(1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(Cl)cc1Cl)c1nc2ccccc2s1
InChIInChI=1S/C16H14Cl2N2S/c1-19-14(8-10-6-7-11(17)9-12(10)18)16-20-13-4-2-3-5-15(13)21-16/h2-7,9,14,19H,8H2,1H3
InChIKeySWKNQHUBLRWIGC-UHFFFAOYSA-N
XLogP5.11
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.28
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-N-ethylethanamine
CID 43314747
1-(1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-N-methylethanamine
CID 43314691
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2,4-dichloroaniline
CID 43082359
1-(1,3-benzothiazol-2-yl)-N-methyl-2-(3-methylimidazol-4-yl)ethanamine
CID 66118071
1-(1,3-benzothiazol-2-yl)-2-(3-ethyl-1-methylpyrazol-4-yl)-N-methylethanamine
CID 115990314
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9047997
1-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylphenyl)-N-methylethanamine
CID 105407858
2-(1,3-benzothiazol-2-yl)-1-(5-chloro-2-methylphenyl)-N-methylethanamine
CID 82871636
1-(1,3-benzothiazol-2-yl)-2-(3-bromothiophen-2-yl)-N-methylethanamine
CID 115380744
2-(2,4-dichlorophenyl)-N-methyl-1-(2,4,6-trifluorophenyl)ethanamine
CID 115840099
2-(2,4-dichlorophenyl)-N-methyl-1-(thiadiazol-4-yl)ethanamine
CID 105132366
1-(1,3-benzothiazol-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine
CID 43314741

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenyl)-N-methylethanamine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenyl)-N-methylethanamine (CID 43314686) is 1-(1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenyl)-N-methylethanamine is CNC(Cc1ccc(Cl)cc1Cl)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenyl)-N-methylethanamine?
The InChIKey is SWKNQHUBLRWIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2S/c1-19-14(8-10-6-7-11(17)9-12(10)18)16-20-13-4-2-3-5-15(13)21-16/h2-7,9,14,19H,8H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenyl)-N-methylethanamine?
1-(1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenyl)-N-methylethanamine has a molecular weight of 337.28 g/mol, XLogP of 5.11, 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)-2-(2,4-dichlorophenyl)-N-methylethanamine is sourced from PubChem (CID 43314686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).