4-(1,3-benzothiazol-2-ylmethyl)-2-ethylaniline

C16H16N2S — CID 81287573

IUPAC4-(1,3-benzothiazol-2-ylmethyl)-2-ethylaniline
SMILESCCc1cc(Cc2nc3ccccc3s2)ccc1N
InChIInChI=1S/C16H16N2S/c1-2-12-9-11(7-8-13(12)17)10-16-18-14-5-3-4-6-15(14)19-16/h3-9H,2,10,17H2,1H3
InChIKeyJKCCWBBXJDFHEA-UHFFFAOYSA-N
MW268.38 g/mol
LogP4.03
Rot. Bonds3

About 4-(1,3-benzothiazol-2-ylmethyl)-2-ethylaniline

4-(1,3-benzothiazol-2-ylmethyl)-2-ethylaniline (PubChem CID 81287573) has the molecular formula C16H16N2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylmethyl)-2-ethylaniline.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylmethyl)-2-ethylaniline
PubChem CID81287573
Molecular FormulaC16H16N2S
Molecular Weight268.38 g/mol
Exact Mass268.10
IUPAC Name4-(1,3-benzothiazol-2-ylmethyl)-2-ethylaniline
SMILESCCc1cc(Cc2nc3ccccc3s2)ccc1N
InChIInChI=1S/C16H16N2S/c1-2-12-9-11(7-8-13(12)17)10-16-18-14-5-3-4-6-15(14)19-16/h3-9H,2,10,17H2,1H3
InChIKeyJKCCWBBXJDFHEA-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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylmethyl)aniline
CID 62534023
5-(1,3-benzothiazol-2-ylmethyl)pyridin-2-amine
CID 79818659
3-(1,3-benzothiazol-2-ylmethyl)-5-methylaniline
CID 107579603
5-(1,3-benzothiazol-2-ylmethyl)-2-methylbenzoic acid
CID 79818498
4-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]aniline
CID 54859288
2-(1,3-benzothiazol-2-yl)-1-(4-ethylphenyl)ethanone
CID 28934966
1-(2-amino-5-methylphenyl)-2-(1,3-benzothiazol-2-yl)ethanone
CID 116581404
6-(1,3-benzothiazol-2-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 155811809
2-(naphthalen-2-ylmethyl)-1,3-benzothiazol-6-amine
CID 66203826
1-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]butan-2-amine
CID 71198623
2-(thiophen-3-ylmethyl)-1,3-benzothiazole
CID 102192956
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylmethyl)-2-ethylaniline?
The IUPAC name of 4-(1,3-benzothiazol-2-ylmethyl)-2-ethylaniline (CID 81287573) is 4-(1,3-benzothiazol-2-ylmethyl)-2-ethylaniline.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylmethyl)-2-ethylaniline?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylmethyl)-2-ethylaniline is CCc1cc(Cc2nc3ccccc3s2)ccc1N.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylmethyl)-2-ethylaniline?
The InChIKey is JKCCWBBXJDFHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S/c1-2-12-9-11(7-8-13(12)17)10-16-18-14-5-3-4-6-15(14)19-16/h3-9H,2,10,17H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-ylmethyl)-2-ethylaniline?
4-(1,3-benzothiazol-2-ylmethyl)-2-ethylaniline 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-(1,3-benzothiazol-2-ylmethyl)-2-ethylaniline is sourced from PubChem (CID 81287573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).