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

C16H19NO2S — CID 15104210

IUPACmethyl 3-methyl-2-(3-methylbut-2-enyl)-1,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1(CC=C(C)C)Sc2ccccc2N=C1C
InChIInChI=1S/C16H19NO2S/c1-11(2)9-10-16(15(18)19-4)12(3)17-13-7-5-6-8-14(13)20-16/h5-9H,10H2,1-4H3
InChIKeySKMODWMYZFREIM-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.15
Rot. Bonds3

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

methyl 3-methyl-2-(3-methylbut-2-enyl)-1,4-benzothiazine-2-carboxylate (PubChem CID 15104210) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is methyl 3-methyl-2-(3-methylbut-2-enyl)-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(3-methylbut-2-enyl)-1,4-benzothiazine-2-carboxylate
PubChem CID15104210
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Namemethyl 3-methyl-2-(3-methylbut-2-enyl)-1,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1(CC=C(C)C)Sc2ccccc2N=C1C
InChIInChI=1S/C16H19NO2S/c1-11(2)9-10-16(15(18)19-4)12(3)17-13-7-5-6-8-14(13)20-16/h5-9H,10H2,1-4H3
InChIKeySKMODWMYZFREIM-UHFFFAOYSA-N
XLogP4.15
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 ≤ 54.15
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
1,5-Benzothiazepin-2(3H)-one, 4-methyl-
CID 3048019
2H-1,4-Benzothiazine-2-acetic acid, 3-(methoxycarbonyl)-, methyl ester
CID 10660309
3-Methyl-1,4-benzothiazin-2(1h)one
CID 129772794
Ethyl 3-methyl-2H-1,4-benzothiazine-2-carboxylate
CID 365857
Dimethyl 2-methyl-2lambda4-thia-5-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-3,4-dicarboxylate
CID 12913085
Methyl 3-methyl-2-(2-methylbut-3-en-2-yl)-1,4-benzothiazine-2-carboxylate
CID 15104209
ethyl 3-methyl-6-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate
CID 170921187
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
2,3-Dihydro-1,5-benzothiazepin-4-yl propanoate
CID 20072293
Ethyl (3Z)-3-ethoxy-3-{[2-(methylsulfanyl)phenyl]imino}propanoate
CID 57603390

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(3-methylbut-2-enyl)-1,4-benzothiazine-2-carboxylate?
The IUPAC name of methyl 3-methyl-2-(3-methylbut-2-enyl)-1,4-benzothiazine-2-carboxylate (CID 15104210) is methyl 3-methyl-2-(3-methylbut-2-enyl)-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-2-(3-methylbut-2-enyl)-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for methyl 3-methyl-2-(3-methylbut-2-enyl)-1,4-benzothiazine-2-carboxylate is COC(=O)C1(CC=C(C)C)Sc2ccccc2N=C1C.
What is the InChIKey of methyl 3-methyl-2-(3-methylbut-2-enyl)-1,4-benzothiazine-2-carboxylate?
The InChIKey is SKMODWMYZFREIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-11(2)9-10-16(15(18)19-4)12(3)17-13-7-5-6-8-14(13)20-16/h5-9H,10H2,1-4H3.
What are the key properties of methyl 3-methyl-2-(3-methylbut-2-enyl)-1,4-benzothiazine-2-carboxylate?
methyl 3-methyl-2-(3-methylbut-2-enyl)-1,4-benzothiazine-2-carboxylate has a molecular weight of 289.40 g/mol, XLogP of 4.15, 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-(3-methylbut-2-enyl)-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 15104210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).