3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzothiazin-3-ium

C17H16NS+ — CID 21342673

IUPAC3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzothiazin-3-ium
SMILESC=C(C)c1cccc2c1SC[N+](c1ccccc1)=C2
InChIInChI=1S/C17H16NS/c1-13(2)16-10-6-7-14-11-18(12-19-17(14)16)15-8-4-3-5-9-15/h3-11H,1,12H2,2H3/q+1
InChIKeyCZMWVMMKBLERFF-UHFFFAOYSA-N
MW266.39 g/mol
LogP4.55
Rot. Bonds2

About 3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzothiazin-3-ium

3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzothiazin-3-ium (PubChem CID 21342673) has the molecular formula C17H16NS+ and a molecular weight of 266.39 g/mol. Its IUPAC name is 3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzothiazin-3-ium.

Molecular Properties

Compound Name3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzothiazin-3-ium
PubChem CID21342673
Molecular FormulaC17H16NS+
Molecular Weight266.39 g/mol
Exact Mass266.10
IUPAC Name3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzothiazin-3-ium
SMILESC=C(C)c1cccc2c1SC[N+](c1ccccc1)=C2
InChIInChI=1S/C17H16NS/c1-13(2)16-10-6-7-14-11-18(12-19-17(14)16)15-8-4-3-5-9-15/h3-11H,1,12H2,2H3/q+1
InChIKeyCZMWVMMKBLERFF-UHFFFAOYSA-N
XLogP4.55
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzothiazin-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium
CID 22968427
1,2-bis(prop-1-en-2-yl)benzene;hydrogen peroxide
CID 175029396
1,2-bis(prop-1-en-2-yl)benzene;toluene
CID 173384676
lithium 1,2-bis(prop-1-en-2-yl)benzene
CID 22717015
1,2-bis(prop-1-en-2-yl)benzene;1,4-xylene
CID 143494216
azane;1-prop-1-en-2-ylnaphthalene
CID 122612227
1,2,3-tris(prop-1-en-2-yl)benzene diisocyanate
CID 23452776
1,2-bis(prop-1-en-2-yl)benzene;propane
CID 142274191
N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine
CID 22968868
actinium;2-prop-1-en-2-ylphenol
CID 20669246
1,2-diphenyl-3-prop-1-en-2-ylbenzene
CID 142394581
2-phenyl-6-prop-1-en-2-ylphenol
CID 154380547

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzothiazin-3-ium?
The IUPAC name of 3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzothiazin-3-ium (CID 21342673) is 3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzothiazin-3-ium.
What is the SMILES notation for 3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzothiazin-3-ium?
The canonical SMILES for 3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzothiazin-3-ium is C=C(C)c1cccc2c1SC[N+](c1ccccc1)=C2.
What is the InChIKey of 3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzothiazin-3-ium?
The InChIKey is CZMWVMMKBLERFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16NS/c1-13(2)16-10-6-7-14-11-18(12-19-17(14)16)15-8-4-3-5-9-15/h3-11H,1,12H2,2H3/q+1.
What are the key properties of 3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzothiazin-3-ium?
3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzothiazin-3-ium has a molecular weight of 266.39 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzothiazin-3-ium is sourced from PubChem (CID 21342673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).