methoxyethane;3-methyl-4H-1,4-benzothiazine-2-carboxylic acid

C13H17NO3S — CID 20980123

IUPACmethoxyethane;3-methyl-4H-1,4-benzothiazine-2-carboxylic acid
SMILESCC1=C(C(=O)O)Sc2ccccc2N1.CCOC
InChIInChI=1S/C10H9NO2S.C3H8O/c1-6-9(10(12)13)14-8-5-3-2-4-7(8)11-6;1-3-4-2/h2-5,11H,1H3,(H,12,13);3H2,1-2H3
InChIKeyPOGVTCHURWQNSQ-UHFFFAOYSA-N
MW267.35 g/mol
LogP3.17
Rot. Bonds2

About methoxyethane;3-methyl-4H-1,4-benzothiazine-2-carboxylic acid

methoxyethane;3-methyl-4H-1,4-benzothiazine-2-carboxylic acid (PubChem CID 20980123) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is methoxyethane;3-methyl-4H-1,4-benzothiazine-2-carboxylic acid.

Molecular Properties

Compound Namemethoxyethane;3-methyl-4H-1,4-benzothiazine-2-carboxylic acid
PubChem CID20980123
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Namemethoxyethane;3-methyl-4H-1,4-benzothiazine-2-carboxylic acid
SMILESCC1=C(C(=O)O)Sc2ccccc2N1.CCOC
InChIInChI=1S/C10H9NO2S.C3H8O/c1-6-9(10(12)13)14-8-5-3-2-4-7(8)11-6;1-3-4-2/h2-5,11H,1H3,(H,12,13);3H2,1-2H3
InChIKeyPOGVTCHURWQNSQ-UHFFFAOYSA-N
XLogP3.17
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4H-1,4-benzothiazine-2-carboxylic acid
CID 4738066
2-phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
CID 595813
(2Z,4Z,6E)-3-ethoxyocta-2,4,6-trien-2-ol;3-methyl-4H-1,4-benzothiazine-2-carbohydrazide
CID 143034619
ethylcarbamic acid;10H-phenothiazine
CID 57349508
ethyl 10H-phenothiazine-3-carboxylate
CID 163320845
2-cyanoethyl (3-methyl-4H-1,4-benzothiazin-2-yl) carbonate
CID 70450898
ethyl 7-ethoxy-3-methyl-4H-1,4-benzothiazine-2-carboxylate
CID 15497235
ethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
CID 78385752
ethyl N-(10H-phenothiazin-3-yl)carbamate
CID 15556094
ethyl 1,2,3,9-tetrahydrocyclopenta[b][1,4]benzothiazine-1-carboxylate
CID 134986993
ethyl 2-hydroxy-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 69004783
4-[2-[1-(3-methyl-4H-1,4-benzothiazin-2-yl)ethenyl]hydrazinyl]benzoate
CID 3626251

Frequently Asked Questions

What is the IUPAC name of methoxyethane;3-methyl-4H-1,4-benzothiazine-2-carboxylic acid?
The IUPAC name of methoxyethane;3-methyl-4H-1,4-benzothiazine-2-carboxylic acid (CID 20980123) is methoxyethane;3-methyl-4H-1,4-benzothiazine-2-carboxylic acid.
What is the SMILES notation for methoxyethane;3-methyl-4H-1,4-benzothiazine-2-carboxylic acid?
The canonical SMILES for methoxyethane;3-methyl-4H-1,4-benzothiazine-2-carboxylic acid is CC1=C(C(=O)O)Sc2ccccc2N1.CCOC.
What is the InChIKey of methoxyethane;3-methyl-4H-1,4-benzothiazine-2-carboxylic acid?
The InChIKey is POGVTCHURWQNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S.C3H8O/c1-6-9(10(12)13)14-8-5-3-2-4-7(8)11-6;1-3-4-2/h2-5,11H,1H3,(H,12,13);3H2,1-2H3.
What are the key properties of methoxyethane;3-methyl-4H-1,4-benzothiazine-2-carboxylic acid?
methoxyethane;3-methyl-4H-1,4-benzothiazine-2-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methoxyethane;3-methyl-4H-1,4-benzothiazine-2-carboxylic acid is sourced from PubChem (CID 20980123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).