2-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]phenol

C16H16N2OS — CID 17271274

IUPAC2-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]phenol
SMILESCc1cc(C)c2nc(NCc3ccccc3O)sc2c1
InChIInChI=1S/C16H16N2OS/c1-10-7-11(2)15-14(8-10)20-16(18-15)17-9-12-5-3-4-6-13(12)19/h3-8,19H,9H2,1-2H3,(H,17,18)
InChIKeyATDCMNOSKUEFOF-UHFFFAOYSA-N
MW284.38 g/mol
LogP4.23
Rot. Bonds3

About 2-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]phenol

2-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]phenol (PubChem CID 17271274) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]phenol
PubChem CID17271274
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name2-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]phenol
SMILESCc1cc(C)c2nc(NCc3ccccc3O)sc2c1
InChIInChI=1S/C16H16N2OS/c1-10-7-11(2)15-14(8-10)20-16(18-15)17-9-12-5-3-4-6-13(12)19/h3-8,19H,9H2,1-2H3,(H,17,18)
InChIKeyATDCMNOSKUEFOF-UHFFFAOYSA-N
XLogP4.23
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]phenol?
The IUPAC name of 2-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]phenol (CID 17271274) is 2-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]phenol.
What is the SMILES notation for 2-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]phenol?
The canonical SMILES for 2-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]phenol is Cc1cc(C)c2nc(NCc3ccccc3O)sc2c1.
What is the InChIKey of 2-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]phenol?
The InChIKey is ATDCMNOSKUEFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-10-7-11(2)15-14(8-10)20-16(18-15)17-9-12-5-3-4-6-13(12)19/h3-8,19H,9H2,1-2H3,(H,17,18).
What are the key properties of 2-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]phenol?
2-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]phenol has a molecular weight of 284.38 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]phenol is sourced from PubChem (CID 17271274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).