N-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-1,3-benzothiazol-6-amine

C16H14Cl2N2S — CID 43682693

IUPACN-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-1,3-benzothiazol-6-amine
SMILESCc1nc2ccc(NC(C)c3ccc(Cl)cc3Cl)cc2s1
InChIInChI=1S/C16H14Cl2N2S/c1-9(13-5-3-11(17)7-14(13)18)19-12-4-6-15-16(8-12)21-10(2)20-15/h3-9,19H,1-2H3
InChIKeyOBHSDAZRIRTCON-UHFFFAOYSA-N
MW337.28 g/mol
LogP6.08
Rot. Bonds3

About N-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-1,3-benzothiazol-6-amine

N-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-1,3-benzothiazol-6-amine (PubChem CID 43682693) has the molecular formula C16H14Cl2N2S and a molecular weight of 337.28 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-1,3-benzothiazol-6-amine
PubChem CID43682693
Molecular FormulaC16H14Cl2N2S
Molecular Weight337.28 g/mol
Exact Mass336.03
IUPAC NameN-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-1,3-benzothiazol-6-amine
SMILESCc1nc2ccc(NC(C)c3ccc(Cl)cc3Cl)cc2s1
InChIInChI=1S/C16H14Cl2N2S/c1-9(13-5-3-11(17)7-14(13)18)19-12-4-6-15-16(8-12)21-10(2)20-15/h3-9,19H,1-2H3
InChIKeyOBHSDAZRIRTCON-UHFFFAOYSA-N
XLogP6.08
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.28
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]-2-methyl-1,3-benzothiazol-6-amine
CID 124735773
5-fluoro-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol
CID 63064121
N-[1-(2,6-difluorophenyl)ethyl]-2-methyl-1,3-benzothiazol-6-amine
CID 43682628
N-[1-(furan-2-yl)ethyl]-2-methyl-1,3-benzothiazol-6-amine
CID 43682683
2-N-(2-methyl-1,3-benzothiazol-6-yl)propane-1,2-diamine
CID 103388112
5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-1,3-benzothiazol-2-amine
CID 43306407
2-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzothiazol-6-amine
CID 47155576
N-[1-(2,4-dichlorophenyl)ethyl]-4-propan-2-ylaniline
CID 43102770
N-(1-cyclopropylethyl)-2-methyl-1,3-benzothiazol-6-amine
CID 43682682
3,5-dichloro-N-[1-(2,4-dichlorophenyl)ethyl]aniline
CID 43099454
6-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-2-methylpyrimidin-4-amine
CID 62481913
N-[1-(3-methoxyphenyl)ethyl]-2-methyl-1,3-benzothiazol-6-amine
CID 43682691

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-1,3-benzothiazol-6-amine?
The IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-1,3-benzothiazol-6-amine (CID 43682693) is N-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-1,3-benzothiazol-6-amine is Cc1nc2ccc(NC(C)c3ccc(Cl)cc3Cl)cc2s1.
What is the InChIKey of N-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-1,3-benzothiazol-6-amine?
The InChIKey is OBHSDAZRIRTCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2S/c1-9(13-5-3-11(17)7-14(13)18)19-12-4-6-15-16(8-12)21-10(2)20-15/h3-9,19H,1-2H3.
What are the key properties of N-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-1,3-benzothiazol-6-amine?
N-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-1,3-benzothiazol-6-amine has a molecular weight of 337.28 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 43682693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).