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

C16H17N2OS+ — CID 24832019

IUPAC2-[4-(dimethylamino)phenyl]-3-methyl-1,3-benzothiazol-3-ium-6-ol
SMILESCN(C)c1ccc(-c2sc3cc(O)ccc3[n+]2C)cc1
InChIInChI=1S/C16H16N2OS/c1-17(2)12-6-4-11(5-7-12)16-18(3)14-9-8-13(19)10-15(14)20-16/h4-10H,1-3H3/p+1
InChIKeyNOVJJPLRUMZSDK-UHFFFAOYSA-O
MW285.39 g/mol
LogP3.16
Rot. Bonds2

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

2-[4-(dimethylamino)phenyl]-3-methyl-1,3-benzothiazol-3-ium-6-ol (PubChem CID 24832019) has the molecular formula C16H17N2OS+ and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-3-methyl-1,3-benzothiazol-3-ium-6-ol.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-3-methyl-1,3-benzothiazol-3-ium-6-ol
PubChem CID24832019
Molecular FormulaC16H17N2OS+
Molecular Weight285.39 g/mol
Exact Mass285.11
IUPAC Name2-[4-(dimethylamino)phenyl]-3-methyl-1,3-benzothiazol-3-ium-6-ol
SMILESCN(C)c1ccc(-c2sc3cc(O)ccc3[n+]2C)cc1
InChIInChI=1S/C16H16N2OS/c1-17(2)12-6-4-11(5-7-12)16-18(3)14-9-8-13(19)10-15(14)20-16/h4-10H,1-3H3/p+1
InChIKeyNOVJJPLRUMZSDK-UHFFFAOYSA-O
XLogP3.16
TPSA27.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-3-methyl-1,3-benzothiazol-3-ium-6-ol?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-3-methyl-1,3-benzothiazol-3-ium-6-ol (CID 24832019) is 2-[4-(dimethylamino)phenyl]-3-methyl-1,3-benzothiazol-3-ium-6-ol.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-3-methyl-1,3-benzothiazol-3-ium-6-ol?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-3-methyl-1,3-benzothiazol-3-ium-6-ol is CN(C)c1ccc(-c2sc3cc(O)ccc3[n+]2C)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-3-methyl-1,3-benzothiazol-3-ium-6-ol?
The InChIKey is NOVJJPLRUMZSDK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16N2OS/c1-17(2)12-6-4-11(5-7-12)16-18(3)14-9-8-13(19)10-15(14)20-16/h4-10H,1-3H3/p+1.
What are the key properties of 2-[4-(dimethylamino)phenyl]-3-methyl-1,3-benzothiazol-3-ium-6-ol?
2-[4-(dimethylamino)phenyl]-3-methyl-1,3-benzothiazol-3-ium-6-ol has a molecular weight of 285.39 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-3-methyl-1,3-benzothiazol-3-ium-6-ol is sourced from PubChem (CID 24832019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).