3-(1,3-benzothiazol-2-ylmethyl)-5-methylaniline

C15H14N2S — CID 107579603

IUPAC3-(1,3-benzothiazol-2-ylmethyl)-5-methylaniline
SMILESCc1cc(N)cc(Cc2nc3ccccc3s2)c1
InChIInChI=1S/C15H14N2S/c1-10-6-11(8-12(16)7-10)9-15-17-13-4-2-3-5-14(13)18-15/h2-8H,9,16H2,1H3
InChIKeyNUJLUXPPJXXQPE-UHFFFAOYSA-N
MW254.36 g/mol
LogP3.78
Rot. Bonds2

About 3-(1,3-benzothiazol-2-ylmethyl)-5-methylaniline

3-(1,3-benzothiazol-2-ylmethyl)-5-methylaniline (PubChem CID 107579603) has the molecular formula C15H14N2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylmethyl)-5-methylaniline.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylmethyl)-5-methylaniline
PubChem CID107579603
Molecular FormulaC15H14N2S
Molecular Weight254.36 g/mol
Exact Mass254.09
IUPAC Name3-(1,3-benzothiazol-2-ylmethyl)-5-methylaniline
SMILESCc1cc(N)cc(Cc2nc3ccccc3s2)c1
InChIInChI=1S/C15H14N2S/c1-10-6-11(8-12(16)7-10)9-15-17-13-4-2-3-5-14(13)18-15/h2-8H,9,16H2,1H3
InChIKeyNUJLUXPPJXXQPE-UHFFFAOYSA-N
XLogP3.78
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 53.78
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

1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)propan-2-ol
CID 79826149
3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline
CID 65345737
4-(1,3-benzothiazol-2-ylmethyl)-2-ethylaniline
CID 81287573
5-(1,3-benzothiazol-2-ylmethyl)pyridin-2-amine
CID 79818659
5-(1,3-benzothiazol-2-ylmethyl)-2-methylbenzoic acid
CID 79818498
2-(1,3-benzothiazol-2-ylmethyl)aniline
CID 62534023
6-(1,3-benzothiazol-2-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 155811809
3-(1,3-benzothiazol-2-ylmethyl)-5-fluorophenol
CID 83129856
2-(thiophen-3-ylmethyl)-1,3-benzothiazole
CID 102192956
3-[[1,3-benzothiazol-2-ylmethyl(ethyl)amino]methyl]aniline
CID 104631257
1-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)propan-2-amine
CID 79819169
1-[4-(1,3-benzothiazol-2-ylmethyl)thiophen-2-yl]-N-methylmethanamine
CID 79818826

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)-5-methylaniline?
The IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)-5-methylaniline (CID 107579603) is 3-(1,3-benzothiazol-2-ylmethyl)-5-methylaniline.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylmethyl)-5-methylaniline?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylmethyl)-5-methylaniline is Cc1cc(N)cc(Cc2nc3ccccc3s2)c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylmethyl)-5-methylaniline?
The InChIKey is NUJLUXPPJXXQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S/c1-10-6-11(8-12(16)7-10)9-15-17-13-4-2-3-5-14(13)18-15/h2-8H,9,16H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-ylmethyl)-5-methylaniline?
3-(1,3-benzothiazol-2-ylmethyl)-5-methylaniline has a molecular weight of 254.36 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylmethyl)-5-methylaniline is sourced from PubChem (CID 107579603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).