4-(1,3-benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenol

C26H22N4OS — CID 155811983

IUPAC4-(1,3-benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESOc1ccc(-c2nc3ccccc3s2)cc1CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C26H22N4OS/c31-24-12-11-19(26-29-23-9-1-2-10-25(23)32-26)15-20(24)16-30(17-21-7-3-5-13-27-21)18-22-8-4-6-14-28-22/h1-15,31H,16-18H2
InChIKeyNWHNNYSLAYXMJE-UHFFFAOYSA-N
MW438.56 g/mol
LogP5.66
Rot. Bonds7

About 4-(1,3-benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenol

4-(1,3-benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenol (PubChem CID 155811983) has the molecular formula C26H22N4OS and a molecular weight of 438.56 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenol
PubChem CID155811983
Molecular FormulaC26H22N4OS
Molecular Weight438.56 g/mol
Exact Mass438.15
IUPAC Name4-(1,3-benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESOc1ccc(-c2nc3ccccc3s2)cc1CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C26H22N4OS/c31-24-12-11-19(26-29-23-9-1-2-10-25(23)32-26)15-20(24)16-30(17-21-7-3-5-13-27-21)18-22-8-4-6-14-28-22/h1-15,31H,16-18H2
InChIKeyNWHNNYSLAYXMJE-UHFFFAOYSA-N
XLogP5.66
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenol?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenol (CID 155811983) is 4-(1,3-benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenol is Oc1ccc(-c2nc3ccccc3s2)cc1CN(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenol?
The InChIKey is NWHNNYSLAYXMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4OS/c31-24-12-11-19(26-29-23-9-1-2-10-25(23)32-26)15-20(24)16-30(17-21-7-3-5-13-27-21)18-22-8-4-6-14-28-22/h1-15,31H,16-18H2.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenol?
4-(1,3-benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenol has a molecular weight of 438.56 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 155811983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).