benzyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate

C17H15NO2S — CID 692404

IUPACbenzyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)Sc2ccccc2N1
InChIInChI=1S/C17H15NO2S/c1-12-16(21-15-10-6-5-9-14(15)18-12)17(19)20-11-13-7-3-2-4-8-13/h2-10,18H,11H2,1H3
InChIKeyKSGVFMNCECGDNO-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.18
Rot. Bonds3

About benzyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate

benzyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate (PubChem CID 692404) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is benzyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
PubChem CID692404
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Namebenzyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)Sc2ccccc2N1
InChIInChI=1S/C17H15NO2S/c1-12-16(21-15-10-6-5-9-14(15)18-12)17(19)20-11-13-7-3-2-4-8-13/h2-10,18H,11H2,1H3
InChIKeyKSGVFMNCECGDNO-UHFFFAOYSA-N
XLogP4.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.18
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 benzyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of benzyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate (CID 692404) is benzyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for benzyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for benzyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate is CC1=C(C(=O)OCc2ccccc2)Sc2ccccc2N1.
What is the InChIKey of benzyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate?
The InChIKey is KSGVFMNCECGDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-12-16(21-15-10-6-5-9-14(15)18-12)17(19)20-11-13-7-3-2-4-8-13/h2-10,18H,11H2,1H3.
What are the key properties of benzyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate?
benzyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 692404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).