(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol

C18H20N2O3S — CID 122413470

IUPAC(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol
SMILESCN(C)c1ccc(-c2nc3ccc(OC[C@H](O)CO)cc3s2)cc1
InChIInChI=1S/C18H20N2O3S/c1-20(2)13-5-3-12(4-6-13)18-19-16-8-7-15(9-17(16)24-18)23-11-14(22)10-21/h3-9,14,21-22H,10-11H2,1-2H3/t14-/m1/s1
InChIKeyGNODUZWAIAIZBW-CQSZACIVSA-N
MW344.44 g/mol
LogP2.76
Rot. Bonds6

About (2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol

(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol (PubChem CID 122413470) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is (2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol
PubChem CID122413470
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol
SMILESCN(C)c1ccc(-c2nc3ccc(OC[C@H](O)CO)cc3s2)cc1
InChIInChI=1S/C18H20N2O3S/c1-20(2)13-5-3-12(4-6-13)18-19-16-8-7-15(9-17(16)24-18)23-11-14(22)10-21/h3-9,14,21-22H,10-11H2,1-2H3/t14-/m1/s1
InChIKeyGNODUZWAIAIZBW-CQSZACIVSA-N
XLogP2.76
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol?
The IUPAC name of (2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol (CID 122413470) is (2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol?
The canonical SMILES for (2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol is CN(C)c1ccc(-c2nc3ccc(OC[C@H](O)CO)cc3s2)cc1.
What is the InChIKey of (2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol?
The InChIKey is GNODUZWAIAIZBW-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-20(2)13-5-3-12(4-6-13)18-19-16-8-7-15(9-17(16)24-18)23-11-14(22)10-21/h3-9,14,21-22H,10-11H2,1-2H3/t14-/m1/s1.
What are the key properties of (2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol?
(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol has a molecular weight of 344.44 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol is sourced from PubChem (CID 122413470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).