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

C18H17NO2S — CID 13279548

IUPACethyl 3-benzyl-4H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1=C(Cc2ccccc2)Nc2ccccc2S1
InChIInChI=1S/C18H17NO2S/c1-2-21-18(20)17-15(12-13-8-4-3-5-9-13)19-14-10-6-7-11-16(14)22-17/h3-11,19H,2,12H2,1H3
InChIKeyKWFYUYWTMMMNRC-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.22
Rot. Bonds4

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

ethyl 3-benzyl-4H-1,4-benzothiazine-2-carboxylate (PubChem CID 13279548) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is ethyl 3-benzyl-4H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-4H-1,4-benzothiazine-2-carboxylate
PubChem CID13279548
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Nameethyl 3-benzyl-4H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1=C(Cc2ccccc2)Nc2ccccc2S1
InChIInChI=1S/C18H17NO2S/c1-2-21-18(20)17-15(12-13-8-4-3-5-9-13)19-14-10-6-7-11-16(14)22-17/h3-11,19H,2,12H2,1H3
InChIKeyKWFYUYWTMMMNRC-UHFFFAOYSA-N
XLogP4.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.22
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 ethyl 3-benzyl-4H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of ethyl 3-benzyl-4H-1,4-benzothiazine-2-carboxylate (CID 13279548) is ethyl 3-benzyl-4H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-4H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for ethyl 3-benzyl-4H-1,4-benzothiazine-2-carboxylate is CCOC(=O)C1=C(Cc2ccccc2)Nc2ccccc2S1.
What is the InChIKey of ethyl 3-benzyl-4H-1,4-benzothiazine-2-carboxylate?
The InChIKey is KWFYUYWTMMMNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-2-21-18(20)17-15(12-13-8-4-3-5-9-13)19-14-10-6-7-11-16(14)22-17/h3-11,19H,2,12H2,1H3.
What are the key properties of ethyl 3-benzyl-4H-1,4-benzothiazine-2-carboxylate?
ethyl 3-benzyl-4H-1,4-benzothiazine-2-carboxylate has a molecular weight of 311.41 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-4H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 13279548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).