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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Related Compounds

ethyl 2-(2H-1,4-benzothiazin-3-yl)acetate
CID 365879
Ethyl 3-methyl-2H-1,4-benzothiazine-2-carboxylate
CID 365857
Methyl 3-methyl-2-(3-methylbut-2-enyl)-1,4-benzothiazine-2-carboxylate
CID 15104210
Ethyl 4-methyl-1-(3-oxobutyl)-2,3-dihydrophenothiazine-1-carboxylate
CID 11002833
Methyl spiro[1,4-benzothiazine-2,1'-cyclopropane]-3-carboxylate
CID 11128209
ethyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate
CID 4574451
Methyl 3-(2-methylsulfanylphenyl)iminobutanoate
CID 123737227
2-(2H-1,4-benzothiazin-3-yl)acetic acid
CID 141221384
ethyl 2H-1,4-benzothiazine-3-carboxylate
CID 141386106
methyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate
CID 154102003
ethyl 7,8,9,10-tetrahydro-6H-cyclohepta[b][1,4]benzothiazine-5a-carboxylate
CID 12317296
Methyl 2-(2-oxo-1,4-benzothiazin-3-yl)acetate
CID 51581695

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).