N-[1-(3-chlorophenyl)ethyl]-2,1-benzothiazol-3-amine

C15H13ClN2S — CID 63372965

IUPACN-[1-(3-chlorophenyl)ethyl]-2,1-benzothiazol-3-amine
SMILESCC(Nc1snc2ccccc12)c1cccc(Cl)c1
InChIInChI=1S/C15H13ClN2S/c1-10(11-5-4-6-12(16)9-11)17-15-13-7-2-3-8-14(13)18-19-15/h2-10,17H,1H3
InChIKeyJLDHUWSPYRMUAN-UHFFFAOYSA-N
MW288.80 g/mol
LogP5.12
Rot. Bonds3

About N-[1-(3-chlorophenyl)ethyl]-2,1-benzothiazol-3-amine

N-[1-(3-chlorophenyl)ethyl]-2,1-benzothiazol-3-amine (PubChem CID 63372965) has the molecular formula C15H13ClN2S and a molecular weight of 288.80 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-2,1-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-2,1-benzothiazol-3-amine
PubChem CID63372965
Molecular FormulaC15H13ClN2S
Molecular Weight288.80 g/mol
Exact Mass288.05
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-2,1-benzothiazol-3-amine
SMILESCC(Nc1snc2ccccc12)c1cccc(Cl)c1
InChIInChI=1S/C15H13ClN2S/c1-10(11-5-4-6-12(16)9-11)17-15-13-7-2-3-8-14(13)18-19-15/h2-10,17H,1H3
InChIKeyJLDHUWSPYRMUAN-UHFFFAOYSA-N
XLogP5.12
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.80
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-chlorophenyl)ethyl]quinolin-5-amine
CID 43108038
5-N-[1-(3-chlorophenyl)ethyl]-1,2-thiazole-3,5-diamine
CID 103359303
N-[1-(3-chlorophenyl)ethyl]-1H-benzimidazol-2-amine
CID 60724213
1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)ethyl]ethanamine
CID 43099530
3,5-dichloro-N-[1-(3-chlorophenyl)ethyl]aniline
CID 43106074
N-[1-(3-chlorophenyl)ethyl]-4-propan-2-ylaniline
CID 43101592
N-[1-(3-chlorophenyl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine
CID 65271478
N-[1-(3-chlorophenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 64982748
N-[1-(3-chlorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine
CID 43715919
2-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylquinoline
CID 134960971
N-[1-(3-chlorophenyl)ethyl]-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
CID 133352584
2-[(1R)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135809073

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2,1-benzothiazol-3-amine?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2,1-benzothiazol-3-amine (CID 63372965) is N-[1-(3-chlorophenyl)ethyl]-2,1-benzothiazol-3-amine.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-2,1-benzothiazol-3-amine?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-2,1-benzothiazol-3-amine is CC(Nc1snc2ccccc12)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-2,1-benzothiazol-3-amine?
The InChIKey is JLDHUWSPYRMUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2S/c1-10(11-5-4-6-12(16)9-11)17-15-13-7-2-3-8-14(13)18-19-15/h2-10,17H,1H3.
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-2,1-benzothiazol-3-amine?
N-[1-(3-chlorophenyl)ethyl]-2,1-benzothiazol-3-amine has a molecular weight of 288.80 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-2,1-benzothiazol-3-amine is sourced from PubChem (CID 63372965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).