4-(3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-1-ylidenemethyl)-N,N-dimethylaniline

C19H19N2OS+ — CID 59790479

IUPAC4-(3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-1-ylidenemethyl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C=C2OCC[n+]3c2sc2ccccc23)cc1
InChIInChI=1S/C19H19N2OS/c1-20(2)15-9-7-14(8-10-15)13-17-19-21(11-12-22-17)16-5-3-4-6-18(16)23-19/h3-10,13H,11-12H2,1-2H3/q+1
InChIKeyDYCMGTZELCBYBW-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.78
Rot. Bonds2

About 4-(3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-1-ylidenemethyl)-N,N-dimethylaniline

4-(3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-1-ylidenemethyl)-N,N-dimethylaniline (PubChem CID 59790479) has the molecular formula C19H19N2OS+ and a molecular weight of 323.44 g/mol. Its IUPAC name is 4-(3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-1-ylidenemethyl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-1-ylidenemethyl)-N,N-dimethylaniline
PubChem CID59790479
Molecular FormulaC19H19N2OS+
Molecular Weight323.44 g/mol
Exact Mass323.12
IUPAC Name4-(3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-1-ylidenemethyl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C=C2OCC[n+]3c2sc2ccccc23)cc1
InChIInChI=1S/C19H19N2OS/c1-20(2)15-9-7-14(8-10-15)13-17-19-21(11-12-22-17)16-5-3-4-6-18(16)23-19/h3-10,13H,11-12H2,1-2H3/q+1
InChIKeyDYCMGTZELCBYBW-UHFFFAOYSA-N
XLogP3.78
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-1-ylidenemethyl)-N,N-dimethylaniline?
The IUPAC name of 4-(3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-1-ylidenemethyl)-N,N-dimethylaniline (CID 59790479) is 4-(3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-1-ylidenemethyl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-1-ylidenemethyl)-N,N-dimethylaniline?
The canonical SMILES for 4-(3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-1-ylidenemethyl)-N,N-dimethylaniline is CN(C)c1ccc(C=C2OCC[n+]3c2sc2ccccc23)cc1.
What is the InChIKey of 4-(3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-1-ylidenemethyl)-N,N-dimethylaniline?
The InChIKey is DYCMGTZELCBYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N2OS/c1-20(2)15-9-7-14(8-10-15)13-17-19-21(11-12-22-17)16-5-3-4-6-18(16)23-19/h3-10,13H,11-12H2,1-2H3/q+1.
What are the key properties of 4-(3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-1-ylidenemethyl)-N,N-dimethylaniline?
4-(3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-1-ylidenemethyl)-N,N-dimethylaniline has a molecular weight of 323.44 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-1-ylidenemethyl)-N,N-dimethylaniline is sourced from PubChem (CID 59790479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).