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

C14H17NO2S2 — CID 3122588

IUPAC2-ethylsulfanylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
SMILESCCSCCOC(=O)C1=C(C)Nc2ccccc2S1
InChIInChI=1S/C14H17NO2S2/c1-3-18-9-8-17-14(16)13-10(2)15-11-6-4-5-7-12(11)19-13/h4-7,15H,3,8-9H2,1-2H3
InChIKeyJWPVJVMFKPUVNS-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.73
Rot. Bonds5

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

2-ethylsulfanylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate (PubChem CID 3122588) has the molecular formula C14H17NO2S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-ethylsulfanylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Name2-ethylsulfanylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
PubChem CID3122588
Molecular FormulaC14H17NO2S2
Molecular Weight295.43 g/mol
Exact Mass295.07
IUPAC Name2-ethylsulfanylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
SMILESCCSCCOC(=O)C1=C(C)Nc2ccccc2S1
InChIInChI=1S/C14H17NO2S2/c1-3-18-9-8-17-14(16)13-10(2)15-11-6-4-5-7-12(11)19-13/h4-7,15H,3,8-9H2,1-2H3
InChIKeyJWPVJVMFKPUVNS-UHFFFAOYSA-N
XLogP3.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-ethylsulfanylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of 2-ethylsulfanylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate (CID 3122588) is 2-ethylsulfanylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for 2-ethylsulfanylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for 2-ethylsulfanylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate is CCSCCOC(=O)C1=C(C)Nc2ccccc2S1.
What is the InChIKey of 2-ethylsulfanylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate?
The InChIKey is JWPVJVMFKPUVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S2/c1-3-18-9-8-17-14(16)13-10(2)15-11-6-4-5-7-12(11)19-13/h4-7,15H,3,8-9H2,1-2H3.
What are the key properties of 2-ethylsulfanylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate?
2-ethylsulfanylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate has a molecular weight of 295.43 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 3122588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).