methyl 3-phenyl-1,4-benzothiazin-1-ium-2-carboxylate

C16H12NO2S+ — CID 21240753

IUPACmethyl 3-phenyl-1,4-benzothiazin-1-ium-2-carboxylate
SMILESCOC(=O)c1[s+]c2ccccc2nc1-c1ccccc1
InChIInChI=1S/C16H12NO2S/c1-19-16(18)15-14(11-7-3-2-4-8-11)17-12-9-5-6-10-13(12)20-15/h2-10H,1H3/q+1
InChIKeyWJGBEOYLIBVINX-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.03
Rot. Bonds2

About methyl 3-phenyl-1,4-benzothiazin-1-ium-2-carboxylate

methyl 3-phenyl-1,4-benzothiazin-1-ium-2-carboxylate (PubChem CID 21240753) has the molecular formula C16H12NO2S+ and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 3-phenyl-1,4-benzothiazin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-phenyl-1,4-benzothiazin-1-ium-2-carboxylate
PubChem CID21240753
Molecular FormulaC16H12NO2S+
Molecular Weight282.34 g/mol
Exact Mass282.06
IUPAC Namemethyl 3-phenyl-1,4-benzothiazin-1-ium-2-carboxylate
SMILESCOC(=O)c1[s+]c2ccccc2nc1-c1ccccc1
InChIInChI=1S/C16H12NO2S/c1-19-16(18)15-14(11-7-3-2-4-8-11)17-12-9-5-6-10-13(12)20-15/h2-10H,1H3/q+1
InChIKeyWJGBEOYLIBVINX-UHFFFAOYSA-N
XLogP4.03
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 1-phenylisoquinoline-3,4-dicarboxylate
CID 11858745
methyl 3-[(dimethylamino)methyl]-2-phenylquinoline-4-carboxylate
CID 10781962
methyl 5-methoxy-3-methyl-2-phenylquinoline-4-carboxylate
CID 141038832
methyl 2,3-diphenylquinoline-6-carboxylate
CID 154585293
methyl acridine-9-carboxylate
CID 21211
methyl 4-(3-phenylquinoxalin-2-yl)oxybenzoate
CID 100921620
methyl 1-methyl-3-phenylisoquinoline-4-carboxylate
CID 138972318
methyl 4,6-diphenyl-2-(trichloromethyl)pyrimidine-5-carboxylate
CID 134914814
methyl 5-bromo-2-(3-phenylquinoxalin-2-yl)benzoate
CID 132502729
methyl 2-amino-4-phenylquinazoline-5-carboxylate
CID 174554853
methyl 2,4-diphenyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 91926588
2-phenylquinoline-3,4-dicarboxylic acid
CID 71341092

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-1,4-benzothiazin-1-ium-2-carboxylate?
The IUPAC name of methyl 3-phenyl-1,4-benzothiazin-1-ium-2-carboxylate (CID 21240753) is methyl 3-phenyl-1,4-benzothiazin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 3-phenyl-1,4-benzothiazin-1-ium-2-carboxylate?
The canonical SMILES for methyl 3-phenyl-1,4-benzothiazin-1-ium-2-carboxylate is COC(=O)c1[s+]c2ccccc2nc1-c1ccccc1.
What is the InChIKey of methyl 3-phenyl-1,4-benzothiazin-1-ium-2-carboxylate?
The InChIKey is WJGBEOYLIBVINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12NO2S/c1-19-16(18)15-14(11-7-3-2-4-8-11)17-12-9-5-6-10-13(12)20-15/h2-10H,1H3/q+1.
What are the key properties of methyl 3-phenyl-1,4-benzothiazin-1-ium-2-carboxylate?
methyl 3-phenyl-1,4-benzothiazin-1-ium-2-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-1,4-benzothiazin-1-ium-2-carboxylate is sourced from PubChem (CID 21240753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).