4-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]aniline

C15H13ClN2S — CID 115340106

IUPAC4-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]aniline
SMILESNc1ccc(CCc2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C15H13ClN2S/c16-11-4-7-13-14(9-11)19-15(18-13)8-3-10-1-5-12(17)6-2-10/h1-2,4-7,9H,3,8,17H2
InChIKeyDPARIIYADDIIFP-UHFFFAOYSA-N
MW288.80 g/mol
LogP4.32
Rot. Bonds3

About 4-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]aniline

4-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]aniline (PubChem CID 115340106) has the molecular formula C15H13ClN2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 4-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name4-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]aniline
PubChem CID115340106
Molecular FormulaC15H13ClN2S
Molecular Weight288.80 g/mol
Exact Mass288.05
IUPAC Name4-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]aniline
SMILESNc1ccc(CCc2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C15H13ClN2S/c16-11-4-7-13-14(9-11)19-15(18-13)8-3-10-1-5-12(17)6-2-10/h1-2,4-7,9H,3,8,17H2
InChIKeyDPARIIYADDIIFP-UHFFFAOYSA-N
XLogP4.32
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-2-methoxyphenol
CID 169091134
1,5-bis(6-chloro-1,3-benzothiazol-2-yl)pentan-3-one
CID 174833116
1-amino-3-(6-chloro-1,3-benzothiazol-2-yl)-2-methylpropan-2-ol
CID 79528548
4-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]aniline
CID 54859288
4-[2-(6-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline
CID 80555793
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79528460
(6-chloro-1,3-benzothiazol-2-yl)methylphosphonic acid
CID 122438694
2-bromo-6-chloro-1,3-benzothiazole
CID 11499762
2-(4-chlorophenyl)-1,3-benzothiazol-6-amine
CID 4130152
2-N-[(4-chlorophenyl)methyl]-1,3-benzothiazole-2,6-diamine
CID 63231401
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
CID 79528112
2-[(4-chlorophenyl)methyl]-6-fluoro-1,3-benzothiazole
CID 50850071

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]aniline?
The IUPAC name of 4-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]aniline (CID 115340106) is 4-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]aniline.
What is the SMILES notation for 4-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]aniline?
The canonical SMILES for 4-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]aniline is Nc1ccc(CCc2nc3ccc(Cl)cc3s2)cc1.
What is the InChIKey of 4-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]aniline?
The InChIKey is DPARIIYADDIIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2S/c16-11-4-7-13-14(9-11)19-15(18-13)8-3-10-1-5-12(17)6-2-10/h1-2,4-7,9H,3,8,17H2.
What are the key properties of 4-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]aniline?
4-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]aniline has a molecular weight of 288.80 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]aniline is sourced from PubChem (CID 115340106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).