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

C14H17NO2S2 — CID 2937268

IUPAC2-methylsulfanylethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate
SMILESCSCCOC(=O)C1=C(C)Nc2ccc(C)cc2S1
InChIInChI=1S/C14H17NO2S2/c1-9-4-5-11-12(8-9)19-13(10(2)15-11)14(16)17-6-7-18-3/h4-5,8,15H,6-7H2,1-3H3
InChIKeyUDQSMNUWRVSPST-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.65
Rot. Bonds4

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

2-methylsulfanylethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate (PubChem CID 2937268) has the molecular formula C14H17NO2S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-methylsulfanylethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Name2-methylsulfanylethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate
PubChem CID2937268
Molecular FormulaC14H17NO2S2
Molecular Weight295.43 g/mol
Exact Mass295.07
IUPAC Name2-methylsulfanylethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate
SMILESCSCCOC(=O)C1=C(C)Nc2ccc(C)cc2S1
InChIInChI=1S/C14H17NO2S2/c1-9-4-5-11-12(8-9)19-13(10(2)15-11)14(16)17-6-7-18-3/h4-5,8,15H,6-7H2,1-3H3
InChIKeyUDQSMNUWRVSPST-UHFFFAOYSA-N
XLogP3.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.65
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-methylsulfanylethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of 2-methylsulfanylethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate (CID 2937268) is 2-methylsulfanylethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for 2-methylsulfanylethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for 2-methylsulfanylethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate is CSCCOC(=O)C1=C(C)Nc2ccc(C)cc2S1.
What is the InChIKey of 2-methylsulfanylethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate?
The InChIKey is UDQSMNUWRVSPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S2/c1-9-4-5-11-12(8-9)19-13(10(2)15-11)14(16)17-6-7-18-3/h4-5,8,15H,6-7H2,1-3H3.
What are the key properties of 2-methylsulfanylethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate?
2-methylsulfanylethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate has a molecular weight of 295.43 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 2937268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).