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'}

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

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Related Compounds

(E)-3-(3-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)-4-methylphenyl)acrylic acid
CID 5351087
ethyl (2S,6S)-6-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610137
ethyl (2Z)-2-[2-(3-methylbutyl)-1,1-dioxo-3H-1lambda6,2-benzothiazin-4-ylidene]acetate
CID 24789301
ethyl (2Z)-2-[2-dodecyl-1,1-dioxo-6-(trifluoromethyl)-3H-1lambda6,2-benzothiazin-4-ylidene]acetate
CID 24816486
(2Z)-2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3H-1lambda6,2-benzothiazin-4-ylidene]acetic acid
CID 57399275
Ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359176
ethyl 2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610097
ethyl 2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610101
ethyl (2S,6S)-6-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610107
ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-6-(2-methylprop-1-enyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610127
ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-phenyl-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
CID 24086261
ethyl (2Z)-2-(2-dodecyl-1,1-dioxo-3H-1lambda6,2-benzothiazin-4-ylidene)acetate
CID 24793511

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).