2-(1,3-benzothiazol-4-yloxymethyl)-N-benzylaniline

C21H18N2OS — CID 52942216

IUPAC2-(1,3-benzothiazol-4-yloxymethyl)-N-benzylaniline
SMILESc1ccc(CNc2ccccc2COc2cccc3scnc23)cc1
InChIInChI=1S/C21H18N2OS/c1-2-7-16(8-3-1)13-22-18-10-5-4-9-17(18)14-24-19-11-6-12-20-21(19)23-15-25-20/h1-12,15,22H,13-14H2
InChIKeyFAZGDYNTRLGXMD-UHFFFAOYSA-N
MW346.46 g/mol
LogP5.49
Rot. Bonds6

About 2-(1,3-benzothiazol-4-yloxymethyl)-N-benzylaniline

2-(1,3-benzothiazol-4-yloxymethyl)-N-benzylaniline (PubChem CID 52942216) has the molecular formula C21H18N2OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-4-yloxymethyl)-N-benzylaniline.

Molecular Properties

Compound Name2-(1,3-benzothiazol-4-yloxymethyl)-N-benzylaniline
PubChem CID52942216
Molecular FormulaC21H18N2OS
Molecular Weight346.46 g/mol
Exact Mass346.11
IUPAC Name2-(1,3-benzothiazol-4-yloxymethyl)-N-benzylaniline
SMILESc1ccc(CNc2ccccc2COc2cccc3scnc23)cc1
InChIInChI=1S/C21H18N2OS/c1-2-7-16(8-3-1)13-22-18-10-5-4-9-17(18)14-24-19-11-6-12-20-21(19)23-15-25-20/h1-12,15,22H,13-14H2
InChIKeyFAZGDYNTRLGXMD-UHFFFAOYSA-N
XLogP5.49
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.46
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-4-yloxymethyl)-N-benzylaniline?
The IUPAC name of 2-(1,3-benzothiazol-4-yloxymethyl)-N-benzylaniline (CID 52942216) is 2-(1,3-benzothiazol-4-yloxymethyl)-N-benzylaniline.
What is the SMILES notation for 2-(1,3-benzothiazol-4-yloxymethyl)-N-benzylaniline?
The canonical SMILES for 2-(1,3-benzothiazol-4-yloxymethyl)-N-benzylaniline is c1ccc(CNc2ccccc2COc2cccc3scnc23)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-4-yloxymethyl)-N-benzylaniline?
The InChIKey is FAZGDYNTRLGXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2OS/c1-2-7-16(8-3-1)13-22-18-10-5-4-9-17(18)14-24-19-11-6-12-20-21(19)23-15-25-20/h1-12,15,22H,13-14H2.
What are the key properties of 2-(1,3-benzothiazol-4-yloxymethyl)-N-benzylaniline?
2-(1,3-benzothiazol-4-yloxymethyl)-N-benzylaniline has a molecular weight of 346.46 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-4-yloxymethyl)-N-benzylaniline is sourced from PubChem (CID 52942216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).