3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline

C15H14N2S — CID 65345737

IUPAC3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline
SMILESCc1ccc2sc(Cc3cccc(N)c3)nc2c1
InChIInChI=1S/C15H14N2S/c1-10-5-6-14-13(7-10)17-15(18-14)9-11-3-2-4-12(16)8-11/h2-8H,9,16H2,1H3
InChIKeyKJKFGJCQEWGPKW-UHFFFAOYSA-N
MW254.36 g/mol
LogP3.78
Rot. Bonds2

About 3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline

3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline (PubChem CID 65345737) has the molecular formula C15H14N2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline
PubChem CID65345737
Molecular FormulaC15H14N2S
Molecular Weight254.36 g/mol
Exact Mass254.09
IUPAC Name3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline
SMILESCc1ccc2sc(Cc3cccc(N)c3)nc2c1
InChIInChI=1S/C15H14N2S/c1-10-5-6-14-13(7-10)17-15(18-14)9-11-3-2-4-12(16)8-11/h2-8H,9,16H2,1H3
InChIKeyKJKFGJCQEWGPKW-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

3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
CID 65345782
3-chloro-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline
CID 22148883
3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
CID 79147705
3-(1,3-benzothiazol-2-ylmethyl)-5-methylaniline
CID 107579603
(5-methyl-1,3-benzothiazol-2-yl)methanamine;dihydrochloride
CID 126806025
2-[(3-bromophenyl)methyl]-1,3-benzothiazol-6-amine
CID 66204024
3-[[1,3-benzothiazol-2-ylmethyl(ethyl)amino]methyl]aniline
CID 104631257
2-(4-methylphenyl)-1,3-benzothiazol-5-amine
CID 67331050
ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)acetate
CID 79022075
2-(naphthalen-2-ylmethyl)-1,3-benzothiazol-6-amine
CID 66203826
3-[[3-[(3-aminophenyl)methyl]phenyl]methyl]aniline;3-[[3-[(4-aminophenyl)methyl]phenyl]methyl]aniline;3-[[4-[(3-aminophenyl)methyl]phenyl]methyl]aniline;3-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline;4-[[3-[(4-aminophenyl)methyl]phenyl]methyl]aniline;4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]aniline
CID 159164219
(2S)-2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)propanoic acid
CID 57034889

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline?
The IUPAC name of 3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline (CID 65345737) is 3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline.
What is the SMILES notation for 3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline?
The canonical SMILES for 3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline is Cc1ccc2sc(Cc3cccc(N)c3)nc2c1.
What is the InChIKey of 3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline?
The InChIKey is KJKFGJCQEWGPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S/c1-10-5-6-14-13(7-10)17-15(18-14)9-11-3-2-4-12(16)8-11/h2-8H,9,16H2,1H3.
What are the key properties of 3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline?
3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline 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-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline is sourced from PubChem (CID 65345737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).