[2-methyl-3-(2H-tetrazol-5-yl)-1,2-benzothiazin-4-yl] benzoate

C17H13N5O2S — CID 57004372

IUPAC[2-methyl-3-(2H-tetrazol-5-yl)-1,2-benzothiazin-4-yl] benzoate
SMILESCN1Sc2ccccc2C(OC(=O)c2ccccc2)=C1c1nn[nH]n1
InChIInChI=1S/C17H13N5O2S/c1-22-14(16-18-20-21-19-16)15(12-9-5-6-10-13(12)25-22)24-17(23)11-7-3-2-4-8-11/h2-10H,1H3,(H,18,19,20,21)
InChIKeyQDGZVDAYSYZTRY-UHFFFAOYSA-N
MW351.39 g/mol
LogP2.84
Rot. Bonds3

About [2-methyl-3-(2H-tetrazol-5-yl)-1,2-benzothiazin-4-yl] benzoate

[2-methyl-3-(2H-tetrazol-5-yl)-1,2-benzothiazin-4-yl] benzoate (PubChem CID 57004372) has the molecular formula C17H13N5O2S and a molecular weight of 351.39 g/mol. Its IUPAC name is [2-methyl-3-(2H-tetrazol-5-yl)-1,2-benzothiazin-4-yl] benzoate.

Molecular Properties

Compound Name[2-methyl-3-(2H-tetrazol-5-yl)-1,2-benzothiazin-4-yl] benzoate
PubChem CID57004372
Molecular FormulaC17H13N5O2S
Molecular Weight351.39 g/mol
Exact Mass351.08
IUPAC Name[2-methyl-3-(2H-tetrazol-5-yl)-1,2-benzothiazin-4-yl] benzoate
SMILESCN1Sc2ccccc2C(OC(=O)c2ccccc2)=C1c1nn[nH]n1
InChIInChI=1S/C17H13N5O2S/c1-22-14(16-18-20-21-19-16)15(12-9-5-6-10-13(12)25-22)24-17(23)11-7-3-2-4-8-11/h2-10H,1H3,(H,18,19,20,21)
InChIKeyQDGZVDAYSYZTRY-UHFFFAOYSA-N
XLogP2.84
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(2H-tetrazol-5-yl)-1,2-benzothiazin-4-ol
CID 135838383
[2-ethyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] benzoate
CID 57278075
2-(2H-tetrazol-5-yl)benzoic acid
CID 555192
[4-benzoyloxy-2-propan-2-yl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate
CID 54536144
propan-2-yl 3-(2H-tetrazol-5-yl)benzoate
CID 7130725
[4-benzoyloxy-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate
CID 67947088
N-methyl-N-[2-[2-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]benzamide
CID 174420551
N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-2-(2H-tetrazol-5-yl)benzamide
CID 74241488
[(4S,5S)-2-hydroxy-4,5-dimethyl-6-(2H-tetrazol-5-yl)oxan-3-yl] benzoate
CID 162288115
5-[4-[2,2-diphenyl-1-[4-(2H-tetrazol-5-yl)phenyl]ethenyl]phenyl]-2H-tetrazole
CID 146430659
N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2-(2H-tetrazol-5-yl)benzamide
CID 74231062
potassium hydroxymethyl benzoate
CID 22993318

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(2H-tetrazol-5-yl)-1,2-benzothiazin-4-yl] benzoate?
The IUPAC name of [2-methyl-3-(2H-tetrazol-5-yl)-1,2-benzothiazin-4-yl] benzoate (CID 57004372) is [2-methyl-3-(2H-tetrazol-5-yl)-1,2-benzothiazin-4-yl] benzoate.
What is the SMILES notation for [2-methyl-3-(2H-tetrazol-5-yl)-1,2-benzothiazin-4-yl] benzoate?
The canonical SMILES for [2-methyl-3-(2H-tetrazol-5-yl)-1,2-benzothiazin-4-yl] benzoate is CN1Sc2ccccc2C(OC(=O)c2ccccc2)=C1c1nn[nH]n1.
What is the InChIKey of [2-methyl-3-(2H-tetrazol-5-yl)-1,2-benzothiazin-4-yl] benzoate?
The InChIKey is QDGZVDAYSYZTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2S/c1-22-14(16-18-20-21-19-16)15(12-9-5-6-10-13(12)25-22)24-17(23)11-7-3-2-4-8-11/h2-10H,1H3,(H,18,19,20,21).
What are the key properties of [2-methyl-3-(2H-tetrazol-5-yl)-1,2-benzothiazin-4-yl] benzoate?
[2-methyl-3-(2H-tetrazol-5-yl)-1,2-benzothiazin-4-yl] benzoate has a molecular weight of 351.39 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(2H-tetrazol-5-yl)-1,2-benzothiazin-4-yl] benzoate is sourced from PubChem (CID 57004372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).