ethyl (2Z)-2-[1,1-dioxo-2-(1-phenylethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate

C20H21NO4S — CID 24819056

IUPACethyl (2Z)-2-[1,1-dioxo-2-(1-phenylethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate
SMILESCCOC(=O)/C=C1\CN(C(C)c2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C20H21NO4S/c1-3-25-20(22)13-17-14-21(15(2)16-9-5-4-6-10-16)26(23,24)19-12-8-7-11-18(17)19/h4-13,15H,3,14H2,1-2H3/b17-13+
InChIKeyRUPYBEHTVBRXLZ-GHRIWEEISA-N
MW371.46 g/mol
LogP3.40
Rot. Bonds4

About ethyl (2Z)-2-[1,1-dioxo-2-(1-phenylethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate

ethyl (2Z)-2-[1,1-dioxo-2-(1-phenylethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate (PubChem CID 24819056) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is ethyl (2Z)-2-[1,1-dioxo-2-(1-phenylethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[1,1-dioxo-2-(1-phenylethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate
PubChem CID24819056
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Nameethyl (2Z)-2-[1,1-dioxo-2-(1-phenylethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate
SMILESCCOC(=O)/C=C1\CN(C(C)c2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C20H21NO4S/c1-3-25-20(22)13-17-14-21(15(2)16-9-5-4-6-10-16)26(23,24)19-12-8-7-11-18(17)19/h4-13,15H,3,14H2,1-2H3/b17-13+
InChIKeyRUPYBEHTVBRXLZ-GHRIWEEISA-N
XLogP3.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2Z)-2-[1,1-dioxo-2-(1-phenylethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[1,1-dioxo-2-(1-phenylethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate (CID 24819056) is ethyl (2Z)-2-[1,1-dioxo-2-(1-phenylethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[1,1-dioxo-2-(1-phenylethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[1,1-dioxo-2-(1-phenylethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate is CCOC(=O)/C=C1\CN(C(C)c2ccccc2)S(=O)(=O)c2ccccc21.
What is the InChIKey of ethyl (2Z)-2-[1,1-dioxo-2-(1-phenylethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate?
The InChIKey is RUPYBEHTVBRXLZ-GHRIWEEISA-N. The full InChI is InChI=1S/C20H21NO4S/c1-3-25-20(22)13-17-14-21(15(2)16-9-5-4-6-10-16)26(23,24)19-12-8-7-11-18(17)19/h4-13,15H,3,14H2,1-2H3/b17-13+.
What are the key properties of ethyl (2Z)-2-[1,1-dioxo-2-(1-phenylethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate?
ethyl (2Z)-2-[1,1-dioxo-2-(1-phenylethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate has a molecular weight of 371.46 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[1,1-dioxo-2-(1-phenylethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate is sourced from PubChem (CID 24819056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).