methyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate

C12H13NO2S — CID 713501

IUPACmethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1=C(C)Nc2ccc(C)cc2S1
InChIInChI=1S/C12H13NO2S/c1-7-4-5-9-10(6-7)16-11(8(2)13-9)12(14)15-3/h4-6,13H,1-3H3
InChIKeyOBDZJZFSLSGMJM-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.92
Rot. Bonds1

About methyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate

methyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate (PubChem CID 713501) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is methyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate
PubChem CID713501
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Namemethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1=C(C)Nc2ccc(C)cc2S1
InChIInChI=1S/C12H13NO2S/c1-7-4-5-9-10(6-7)16-11(8(2)13-9)12(14)15-3/h4-6,13H,1-3H3
InChIKeyOBDZJZFSLSGMJM-UHFFFAOYSA-N
XLogP2.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of methyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate (CID 713501) is methyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for methyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for methyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate is COC(=O)C1=C(C)Nc2ccc(C)cc2S1.
What is the InChIKey of methyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate?
The InChIKey is OBDZJZFSLSGMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-7-4-5-9-10(6-7)16-11(8(2)13-9)12(14)15-3/h4-6,13H,1-3H3.
What are the key properties of methyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate?
methyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate has a molecular weight of 235.31 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 713501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).