4-(1,3-benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-iodophenol

C26H21IN4OS — CID 155813449

IUPAC4-(1,3-benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-iodophenol
SMILESOc1c(I)cc(-c2nc3ccccc3s2)cc1CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C26H21IN4OS/c27-22-14-18(26-30-23-9-1-2-10-24(23)33-26)13-19(25(22)32)15-31(16-20-7-3-5-11-28-20)17-21-8-4-6-12-29-21/h1-14,32H,15-17H2
InChIKeyIOAJMSYATCXPDH-UHFFFAOYSA-N
MW564.45 g/mol
LogP6.27
Rot. Bonds7

About 4-(1,3-benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-iodophenol

4-(1,3-benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-iodophenol (PubChem CID 155813449) has the molecular formula C26H21IN4OS and a molecular weight of 564.45 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-iodophenol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-iodophenol
PubChem CID155813449
Molecular FormulaC26H21IN4OS
Molecular Weight564.45 g/mol
Exact Mass564.05
IUPAC Name4-(1,3-benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-iodophenol
SMILESOc1c(I)cc(-c2nc3ccccc3s2)cc1CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C26H21IN4OS/c27-22-14-18(26-30-23-9-1-2-10-24(23)33-26)13-19(25(22)32)15-31(16-20-7-3-5-11-28-20)17-21-8-4-6-12-29-21/h1-14,32H,15-17H2
InChIKeyIOAJMSYATCXPDH-UHFFFAOYSA-N
XLogP6.27
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.45
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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]-6-iodophenol?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-iodophenol (CID 155813449) is 4-(1,3-benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-iodophenol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-iodophenol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-iodophenol is Oc1c(I)cc(-c2nc3ccccc3s2)cc1CN(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-iodophenol?
The InChIKey is IOAJMSYATCXPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21IN4OS/c27-22-14-18(26-30-23-9-1-2-10-24(23)33-26)13-19(25(22)32)15-31(16-20-7-3-5-11-28-20)17-21-8-4-6-12-29-21/h1-14,32H,15-17H2.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-iodophenol?
4-(1,3-benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-iodophenol has a molecular weight of 564.45 g/mol, XLogP of 6.27, 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]-6-iodophenol is sourced from PubChem (CID 155813449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).