2-(1,3-benzothiazol-2-ylmethyl)aniline

C14H12N2S — CID 62534023

IUPAC2-(1,3-benzothiazol-2-ylmethyl)aniline
SMILESNc1ccccc1Cc1nc2ccccc2s1
InChIInChI=1S/C14H12N2S/c15-11-6-2-1-5-10(11)9-14-16-12-7-3-4-8-13(12)17-14/h1-8H,9,15H2
InChIKeyOOHDNOANJMPHMJ-UHFFFAOYSA-N
MW240.33 g/mol
LogP3.47
Rot. Bonds2

About 2-(1,3-benzothiazol-2-ylmethyl)aniline

2-(1,3-benzothiazol-2-ylmethyl)aniline (PubChem CID 62534023) has the molecular formula C14H12N2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethyl)aniline
PubChem CID62534023
Molecular FormulaC14H12N2S
Molecular Weight240.33 g/mol
Exact Mass240.07
IUPAC Name2-(1,3-benzothiazol-2-ylmethyl)aniline
SMILESNc1ccccc1Cc1nc2ccccc2s1
InChIInChI=1S/C14H12N2S/c15-11-6-2-1-5-10(11)9-14-16-12-7-3-4-8-13(12)17-14/h1-8H,9,15H2
InChIKeyOOHDNOANJMPHMJ-UHFFFAOYSA-N
XLogP3.47
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 53.47
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

4-(1,3-benzothiazol-2-ylmethyl)-2-ethylaniline
CID 81287573
6-(1,3-benzothiazol-2-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 155811809
2-[[3-(1,3-benzothiazol-2-yl)propylamino]methyl]aniline
CID 83961889
5-(1,3-benzothiazol-2-ylmethyl)pyridin-2-amine
CID 79818659
N-[[2-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]cyclopropanamine
CID 79825698
1,3-benzothiazol-2-ylmethylsulfanylmethanethiol
CID 152704956
2-ethyl-1,3-benzothiazole
CID 123878265
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-fluoroaniline
CID 104631203
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-fluoroaniline
CID 104631179
3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine
CID 79818843
3-(1,3-benzothiazol-2-ylmethyl)-5-methylaniline
CID 107579603
1-(1,3-benzothiazol-2-yl)-3-(2-bromophenyl)propan-2-amine
CID 79819344

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)aniline?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)aniline (CID 62534023) is 2-(1,3-benzothiazol-2-ylmethyl)aniline.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethyl)aniline?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethyl)aniline is Nc1ccccc1Cc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethyl)aniline?
The InChIKey is OOHDNOANJMPHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S/c15-11-6-2-1-5-10(11)9-14-16-12-7-3-4-8-13(12)17-14/h1-8H,9,15H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethyl)aniline?
2-(1,3-benzothiazol-2-ylmethyl)aniline has a molecular weight of 240.33 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethyl)aniline is sourced from PubChem (CID 62534023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).