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

C16H16N2S — CID 54859288

IUPAC4-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]aniline
SMILESCCc1ccc2nc(Cc3ccc(N)cc3)sc2c1
InChIInChI=1S/C16H16N2S/c1-2-11-5-8-14-15(9-11)19-16(18-14)10-12-3-6-13(17)7-4-12/h3-9H,2,10,17H2,1H3
InChIKeyGINWPMHOLOMNEV-UHFFFAOYSA-N
MW268.38 g/mol
LogP4.03
Rot. Bonds3

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

4-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]aniline (PubChem CID 54859288) has the molecular formula C16H16N2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]aniline
PubChem CID54859288
Molecular FormulaC16H16N2S
Molecular Weight268.38 g/mol
Exact Mass268.10
IUPAC Name4-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]aniline
SMILESCCc1ccc2nc(Cc3ccc(N)cc3)sc2c1
InChIInChI=1S/C16H16N2S/c1-2-11-5-8-14-15(9-11)19-16(18-14)10-12-3-6-13(17)7-4-12/h3-9H,2,10,17H2,1H3
InChIKeyGINWPMHOLOMNEV-UHFFFAOYSA-N
XLogP4.03
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 54.03
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

2-(naphthalen-2-ylmethyl)-1,3-benzothiazol-6-amine
CID 66203826
(2-benzyl-1,3-benzothiazol-6-yl)methanol
CID 177267046
3-(2-ethyl-1,3-benzothiazol-6-yl)propan-1-amine
CID 45095376
3-(6-ethyl-1,3-benzothiazol-2-yl)aniline
CID 54858916
2-[(3-bromophenyl)methyl]-1,3-benzothiazol-6-amine
CID 66204024
6-ethyl-2-[(6-ethyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 18330964
4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methyl]aniline;hydrochloride
CID 120558544
4-[[5-ethyl-4-(4-ethylphenyl)-1,3-thiazol-2-yl]methyl]aniline
CID 39163872
4-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]aniline
CID 115340106
4-(1,3-benzothiazol-2-ylmethyl)-2-ethylaniline
CID 81287573
2-ethyl-6-methyl-1,3-benzothiazole
CID 22899424
2-tert-butyl-6-ethyl-1,3-benzothiazole;ethane
CID 142320574

Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]aniline?
The IUPAC name of 4-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]aniline (CID 54859288) is 4-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]aniline?
The canonical SMILES for 4-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]aniline is CCc1ccc2nc(Cc3ccc(N)cc3)sc2c1.
What is the InChIKey of 4-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]aniline?
The InChIKey is GINWPMHOLOMNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S/c1-2-11-5-8-14-15(9-11)19-16(18-14)10-12-3-6-13(17)7-4-12/h3-9H,2,10,17H2,1H3.
What are the key properties of 4-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]aniline?
4-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]aniline has a molecular weight of 268.38 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]aniline is sourced from PubChem (CID 54859288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).