4-(1,3-benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol

C23H30N4O2S — CID 137013260

IUPAC4-(1,3-benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol
SMILESCOc1cc(-c2nc3ccccc3s2)cc(CN2CCN(C)CCN(C)CC2)c1O
InChIInChI=1S/C23H30N4O2S/c1-25-8-9-26(2)11-13-27(12-10-25)16-18-14-17(15-20(29-3)22(18)28)23-24-19-6-4-5-7-21(19)30-23/h4-7,14-15,28H,8-13,16H2,1-3H3
InChIKeyPHKVONKGRLVEIH-UHFFFAOYSA-N
MW426.59 g/mol
LogP3.36
Rot. Bonds4

About 4-(1,3-benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol

4-(1,3-benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol (PubChem CID 137013260) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol
PubChem CID137013260
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC Name4-(1,3-benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol
SMILESCOc1cc(-c2nc3ccccc3s2)cc(CN2CCN(C)CCN(C)CC2)c1O
InChIInChI=1S/C23H30N4O2S/c1-25-8-9-26(2)11-13-27(12-10-25)16-18-14-17(15-20(29-3)22(18)28)23-24-19-6-4-5-7-21(19)30-23/h4-7,14-15,28H,8-13,16H2,1-3H3
InChIKeyPHKVONKGRLVEIH-UHFFFAOYSA-N
XLogP3.36
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol (CID 137013260) is 4-(1,3-benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol is COc1cc(-c2nc3ccccc3s2)cc(CN2CCN(C)CCN(C)CC2)c1O.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol?
The InChIKey is PHKVONKGRLVEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-25-8-9-26(2)11-13-27(12-10-25)16-18-14-17(15-20(29-3)22(18)28)23-24-19-6-4-5-7-21(19)30-23/h4-7,14-15,28H,8-13,16H2,1-3H3.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol?
4-(1,3-benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol has a molecular weight of 426.59 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol is sourced from PubChem (CID 137013260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).