N,N-dimethyl-3-phenyl-2H-1,3-benzothiazin-3-ium-8-carboxamide

C17H17N2OS+ — CID 21343051

IUPACN,N-dimethyl-3-phenyl-2H-1,3-benzothiazin-3-ium-8-carboxamide
SMILESCN(C)C(=O)c1cccc2c1SC[N+](c1ccccc1)=C2
InChIInChI=1S/C17H17N2OS/c1-18(2)17(20)15-10-6-7-13-11-19(12-21-16(13)15)14-8-4-3-5-9-14/h3-11H,12H2,1-2H3/q+1
InChIKeyJOYUOGZGNJHSNL-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.21
Rot. Bonds2

About N,N-dimethyl-3-phenyl-2H-1,3-benzothiazin-3-ium-8-carboxamide

N,N-dimethyl-3-phenyl-2H-1,3-benzothiazin-3-ium-8-carboxamide (PubChem CID 21343051) has the molecular formula C17H17N2OS+ and a molecular weight of 297.40 g/mol. Its IUPAC name is N,N-dimethyl-3-phenyl-2H-1,3-benzothiazin-3-ium-8-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-3-phenyl-2H-1,3-benzothiazin-3-ium-8-carboxamide
PubChem CID21343051
Molecular FormulaC17H17N2OS+
Molecular Weight297.40 g/mol
Exact Mass297.11
IUPAC NameN,N-dimethyl-3-phenyl-2H-1,3-benzothiazin-3-ium-8-carboxamide
SMILESCN(C)C(=O)c1cccc2c1SC[N+](c1ccccc1)=C2
InChIInChI=1S/C17H17N2OS/c1-18(2)17(20)15-10-6-7-13-11-19(12-21-16(13)15)14-8-4-3-5-9-14/h3-11H,12H2,1-2H3/q+1
InChIKeyJOYUOGZGNJHSNL-UHFFFAOYSA-N
XLogP3.21
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-phenyl-2H-1,3-benzothiazin-3-ium-8-carboxamide?
The IUPAC name of N,N-dimethyl-3-phenyl-2H-1,3-benzothiazin-3-ium-8-carboxamide (CID 21343051) is N,N-dimethyl-3-phenyl-2H-1,3-benzothiazin-3-ium-8-carboxamide.
What is the SMILES notation for N,N-dimethyl-3-phenyl-2H-1,3-benzothiazin-3-ium-8-carboxamide?
The canonical SMILES for N,N-dimethyl-3-phenyl-2H-1,3-benzothiazin-3-ium-8-carboxamide is CN(C)C(=O)c1cccc2c1SC[N+](c1ccccc1)=C2.
What is the InChIKey of N,N-dimethyl-3-phenyl-2H-1,3-benzothiazin-3-ium-8-carboxamide?
The InChIKey is JOYUOGZGNJHSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N2OS/c1-18(2)17(20)15-10-6-7-13-11-19(12-21-16(13)15)14-8-4-3-5-9-14/h3-11H,12H2,1-2H3/q+1.
What are the key properties of N,N-dimethyl-3-phenyl-2H-1,3-benzothiazin-3-ium-8-carboxamide?
N,N-dimethyl-3-phenyl-2H-1,3-benzothiazin-3-ium-8-carboxamide has a molecular weight of 297.40 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-phenyl-2H-1,3-benzothiazin-3-ium-8-carboxamide is sourced from PubChem (CID 21343051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).