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

C15H19NO2S — CID 2864112

IUPACpentyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
SMILESCCCCCOC(=O)C1=C(C)Nc2ccccc2S1
InChIInChI=1S/C15H19NO2S/c1-3-4-7-10-18-15(17)14-11(2)16-12-8-5-6-9-13(12)19-14/h5-6,8-9,16H,3-4,7,10H2,1-2H3
InChIKeyLMOJVFLUXKQLNM-UHFFFAOYSA-N
MW277.39 g/mol
LogP4.17
Rot. Bonds5

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

pentyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate (PubChem CID 2864112) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is pentyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Namepentyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
PubChem CID2864112
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Namepentyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
SMILESCCCCCOC(=O)C1=C(C)Nc2ccccc2S1
InChIInChI=1S/C15H19NO2S/c1-3-4-7-10-18-15(17)14-11(2)16-12-8-5-6-9-13(12)19-14/h5-6,8-9,16H,3-4,7,10H2,1-2H3
InChIKeyLMOJVFLUXKQLNM-UHFFFAOYSA-N
XLogP4.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of pentyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate (CID 2864112) is pentyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for pentyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for pentyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate is CCCCCOC(=O)C1=C(C)Nc2ccccc2S1.
What is the InChIKey of pentyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate?
The InChIKey is LMOJVFLUXKQLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-3-4-7-10-18-15(17)14-11(2)16-12-8-5-6-9-13(12)19-14/h5-6,8-9,16H,3-4,7,10H2,1-2H3.
What are the key properties of pentyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate?
pentyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate has a molecular weight of 277.39 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 2864112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).