2-[4-(dimethylamino)phenyl]-3-methyl-2H-1,3-benzothiazol-6-ol

C16H18N2OS — CID 44629457

IUPAC2-[4-(dimethylamino)phenyl]-3-methyl-2H-1,3-benzothiazol-6-ol
SMILESCN(C)c1ccc(C2Sc3cc(O)ccc3N2C)cc1
InChIInChI=1S/C16H18N2OS/c1-17(2)12-6-4-11(5-7-12)16-18(3)14-9-8-13(19)10-15(14)20-16/h4-10,16,19H,1-3H3
InChIKeyINEFMGOGUDOFHV-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.70
Rot. Bonds2

About 2-[4-(dimethylamino)phenyl]-3-methyl-2H-1,3-benzothiazol-6-ol

2-[4-(dimethylamino)phenyl]-3-methyl-2H-1,3-benzothiazol-6-ol (PubChem CID 44629457) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-3-methyl-2H-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-3-methyl-2H-1,3-benzothiazol-6-ol
PubChem CID44629457
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name2-[4-(dimethylamino)phenyl]-3-methyl-2H-1,3-benzothiazol-6-ol
SMILESCN(C)c1ccc(C2Sc3cc(O)ccc3N2C)cc1
InChIInChI=1S/C16H18N2OS/c1-17(2)12-6-4-11(5-7-12)16-18(3)14-9-8-13(19)10-15(14)20-16/h4-10,16,19H,1-3H3
InChIKeyINEFMGOGUDOFHV-UHFFFAOYSA-N
XLogP3.70
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-3-methyl-2H-1,3-benzothiazol-6-ol?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-3-methyl-2H-1,3-benzothiazol-6-ol (CID 44629457) is 2-[4-(dimethylamino)phenyl]-3-methyl-2H-1,3-benzothiazol-6-ol.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-3-methyl-2H-1,3-benzothiazol-6-ol?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-3-methyl-2H-1,3-benzothiazol-6-ol is CN(C)c1ccc(C2Sc3cc(O)ccc3N2C)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-3-methyl-2H-1,3-benzothiazol-6-ol?
The InChIKey is INEFMGOGUDOFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-17(2)12-6-4-11(5-7-12)16-18(3)14-9-8-13(19)10-15(14)20-16/h4-10,16,19H,1-3H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-3-methyl-2H-1,3-benzothiazol-6-ol?
2-[4-(dimethylamino)phenyl]-3-methyl-2H-1,3-benzothiazol-6-ol has a molecular weight of 286.40 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-3-methyl-2H-1,3-benzothiazol-6-ol is sourced from PubChem (CID 44629457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).