3-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-imine

C15H14N2S — CID 11652216

IUPAC3-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2ccccc2n1Cc1ccc(C)cc1
InChIInChI=1S/C15H14N2S/c1-11-6-8-12(9-7-11)10-17-13-4-2-3-5-14(13)18-15(17)16/h2-9,16H,10H2,1H3/b16-15-
InChIKeyIDBXYSMFVWTTQA-NXVVXOECSA-N
MW254.36 g/mol
LogP3.54
Rot. Bonds2

About 3-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-imine

3-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-imine (PubChem CID 11652216) has the molecular formula C15H14N2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-imine
PubChem CID11652216
Molecular FormulaC15H14N2S
Molecular Weight254.36 g/mol
Exact Mass254.09
IUPAC Name3-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2ccccc2n1Cc1ccc(C)cc1
InChIInChI=1S/C15H14N2S/c1-11-6-8-12(9-7-11)10-17-13-4-2-3-5-14(13)18-15(17)16/h2-9,16H,10H2,1H3/b16-15-
InChIKeyIDBXYSMFVWTTQA-NXVVXOECSA-N
XLogP3.54
TPSA28.78 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 ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-imine?
The IUPAC name of 3-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-imine (CID 11652216) is 3-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-imine.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-imine?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-imine is [H]/N=c1\sc2ccccc2n1Cc1ccc(C)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-imine?
The InChIKey is IDBXYSMFVWTTQA-NXVVXOECSA-N. The full InChI is InChI=1S/C15H14N2S/c1-11-6-8-12(9-7-11)10-17-13-4-2-3-5-14(13)18-15(17)16/h2-9,16H,10H2,1H3/b16-15-.
What are the key properties of 3-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-imine?
3-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-imine has a molecular weight of 254.36 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-imine is sourced from PubChem (CID 11652216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).