methyl 3-methyl-2-(2-methylbut-3-en-2-yl)-1,4-benzothiazine-2-carboxylate

C16H19NO2S — CID 15104209

IUPACmethyl 3-methyl-2-(2-methylbut-3-en-2-yl)-1,4-benzothiazine-2-carboxylate
SMILESC=CC(C)(C)C1(C(=O)OC)Sc2ccccc2N=C1C
InChIInChI=1S/C16H19NO2S/c1-6-15(3,4)16(14(18)19-5)11(2)17-12-9-7-8-10-13(12)20-16/h6-10H,1H2,2-5H3
InChIKeyJYJFPWRYFMMSFS-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.01
Rot. Bonds3

About methyl 3-methyl-2-(2-methylbut-3-en-2-yl)-1,4-benzothiazine-2-carboxylate

methyl 3-methyl-2-(2-methylbut-3-en-2-yl)-1,4-benzothiazine-2-carboxylate (PubChem CID 15104209) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is methyl 3-methyl-2-(2-methylbut-3-en-2-yl)-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(2-methylbut-3-en-2-yl)-1,4-benzothiazine-2-carboxylate
PubChem CID15104209
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Namemethyl 3-methyl-2-(2-methylbut-3-en-2-yl)-1,4-benzothiazine-2-carboxylate
SMILESC=CC(C)(C)C1(C(=O)OC)Sc2ccccc2N=C1C
InChIInChI=1S/C16H19NO2S/c1-6-15(3,4)16(14(18)19-5)11(2)17-12-9-7-8-10-13(12)20-16/h6-10H,1H2,2-5H3
InChIKeyJYJFPWRYFMMSFS-UHFFFAOYSA-N
XLogP4.01
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(2-methylbut-3-en-2-yl)-1,4-benzothiazine-2-carboxylate?
The IUPAC name of methyl 3-methyl-2-(2-methylbut-3-en-2-yl)-1,4-benzothiazine-2-carboxylate (CID 15104209) is methyl 3-methyl-2-(2-methylbut-3-en-2-yl)-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-2-(2-methylbut-3-en-2-yl)-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for methyl 3-methyl-2-(2-methylbut-3-en-2-yl)-1,4-benzothiazine-2-carboxylate is C=CC(C)(C)C1(C(=O)OC)Sc2ccccc2N=C1C.
What is the InChIKey of methyl 3-methyl-2-(2-methylbut-3-en-2-yl)-1,4-benzothiazine-2-carboxylate?
The InChIKey is JYJFPWRYFMMSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-6-15(3,4)16(14(18)19-5)11(2)17-12-9-7-8-10-13(12)20-16/h6-10H,1H2,2-5H3.
What are the key properties of methyl 3-methyl-2-(2-methylbut-3-en-2-yl)-1,4-benzothiazine-2-carboxylate?
methyl 3-methyl-2-(2-methylbut-3-en-2-yl)-1,4-benzothiazine-2-carboxylate has a molecular weight of 289.40 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(2-methylbut-3-en-2-yl)-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 15104209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).