ethyl 3-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4H-1,4-benzothiazin-2-yl]propanoate

C17H21NO4S — CID 134916207

IUPACethyl 3-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4H-1,4-benzothiazin-2-yl]propanoate
SMILESCCOC(=O)/C=C1/Nc2ccccc2SC1CCC(=O)OCC
InChIInChI=1S/C17H21NO4S/c1-3-21-16(19)10-9-15-13(11-17(20)22-4-2)18-12-7-5-6-8-14(12)23-15/h5-8,11,15,18H,3-4,9-10H2,1-2H3/b13-11+
InChIKeyXHNLCWXCCKHWPG-ACCUITESSA-N
MW335.43 g/mol
LogP3.36
Rot. Bonds6

About ethyl 3-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4H-1,4-benzothiazin-2-yl]propanoate

ethyl 3-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4H-1,4-benzothiazin-2-yl]propanoate (PubChem CID 134916207) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is ethyl 3-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4H-1,4-benzothiazin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4H-1,4-benzothiazin-2-yl]propanoate
PubChem CID134916207
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Nameethyl 3-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4H-1,4-benzothiazin-2-yl]propanoate
SMILESCCOC(=O)/C=C1/Nc2ccccc2SC1CCC(=O)OCC
InChIInChI=1S/C17H21NO4S/c1-3-21-16(19)10-9-15-13(11-17(20)22-4-2)18-12-7-5-6-8-14(12)23-15/h5-8,11,15,18H,3-4,9-10H2,1-2H3/b13-11+
InChIKeyXHNLCWXCCKHWPG-ACCUITESSA-N
XLogP3.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4H-1,4-benzothiazin-2-yl]propanoate?
The IUPAC name of ethyl 3-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4H-1,4-benzothiazin-2-yl]propanoate (CID 134916207) is ethyl 3-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4H-1,4-benzothiazin-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4H-1,4-benzothiazin-2-yl]propanoate?
The canonical SMILES for ethyl 3-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4H-1,4-benzothiazin-2-yl]propanoate is CCOC(=O)/C=C1/Nc2ccccc2SC1CCC(=O)OCC.
What is the InChIKey of ethyl 3-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4H-1,4-benzothiazin-2-yl]propanoate?
The InChIKey is XHNLCWXCCKHWPG-ACCUITESSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-3-21-16(19)10-9-15-13(11-17(20)22-4-2)18-12-7-5-6-8-14(12)23-15/h5-8,11,15,18H,3-4,9-10H2,1-2H3/b13-11+.
What are the key properties of ethyl 3-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4H-1,4-benzothiazin-2-yl]propanoate?
ethyl 3-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4H-1,4-benzothiazin-2-yl]propanoate has a molecular weight of 335.43 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4H-1,4-benzothiazin-2-yl]propanoate is sourced from PubChem (CID 134916207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).