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

C18H20N2OS — CID 135971347

IUPAC4-(1,3-benzothiazol-2-yl)-2-[[methyl(propan-2-yl)amino]methyl]phenol
SMILESCC(C)N(C)Cc1cc(-c2nc3ccccc3s2)ccc1O
InChIInChI=1S/C18H20N2OS/c1-12(2)20(3)11-14-10-13(8-9-16(14)21)18-19-15-6-4-5-7-17(15)22-18/h4-10,12,21H,11H2,1-3H3
InChIKeyKFYKHSVELCCNII-UHFFFAOYSA-N
MW312.44 g/mol
LogP4.51
Rot. Bonds4

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

4-(1,3-benzothiazol-2-yl)-2-[[methyl(propan-2-yl)amino]methyl]phenol (PubChem CID 135971347) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-2-[[methyl(propan-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-2-[[methyl(propan-2-yl)amino]methyl]phenol
PubChem CID135971347
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name4-(1,3-benzothiazol-2-yl)-2-[[methyl(propan-2-yl)amino]methyl]phenol
SMILESCC(C)N(C)Cc1cc(-c2nc3ccccc3s2)ccc1O
InChIInChI=1S/C18H20N2OS/c1-12(2)20(3)11-14-10-13(8-9-16(14)21)18-19-15-6-4-5-7-17(15)22-18/h4-10,12,21H,11H2,1-3H3
InChIKeyKFYKHSVELCCNII-UHFFFAOYSA-N
XLogP4.51
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.51
H-Bond Donors ≤ 51
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 4-(1,3-benzothiazol-2-yl)-2-[[methyl(propan-2-yl)amino]methyl]phenol?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-2-[[methyl(propan-2-yl)amino]methyl]phenol (CID 135971347) is 4-(1,3-benzothiazol-2-yl)-2-[[methyl(propan-2-yl)amino]methyl]phenol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-2-[[methyl(propan-2-yl)amino]methyl]phenol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-2-[[methyl(propan-2-yl)amino]methyl]phenol is CC(C)N(C)Cc1cc(-c2nc3ccccc3s2)ccc1O.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-2-[[methyl(propan-2-yl)amino]methyl]phenol?
The InChIKey is KFYKHSVELCCNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-12(2)20(3)11-14-10-13(8-9-16(14)21)18-19-15-6-4-5-7-17(15)22-18/h4-10,12,21H,11H2,1-3H3.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-2-[[methyl(propan-2-yl)amino]methyl]phenol?
4-(1,3-benzothiazol-2-yl)-2-[[methyl(propan-2-yl)amino]methyl]phenol has a molecular weight of 312.44 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-2-[[methyl(propan-2-yl)amino]methyl]phenol is sourced from PubChem (CID 135971347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).