ethyl 2-[2-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetate

C19H17NO4S — CID 126105519

IUPACethyl 2-[2-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1/C=C1\Sc2ccccc2NC1=O
InChIInChI=1S/C19H17NO4S/c1-2-23-18(21)12-24-15-9-5-3-7-13(15)11-17-19(22)20-14-8-4-6-10-16(14)25-17/h3-11H,2,12H2,1H3,(H,20,22)/b17-11-
InChIKeyJXPRRFSZTGOXKG-BOPFTXTBSA-N
MW355.42 g/mol
LogP3.71
Rot. Bonds5

About ethyl 2-[2-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetate

ethyl 2-[2-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetate (PubChem CID 126105519) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is ethyl 2-[2-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetate
PubChem CID126105519
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Nameethyl 2-[2-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1/C=C1\Sc2ccccc2NC1=O
InChIInChI=1S/C19H17NO4S/c1-2-23-18(21)12-24-15-9-5-3-7-13(15)11-17-19(22)20-14-8-4-6-10-16(14)25-17/h3-11H,2,12H2,1H3,(H,20,22)/b17-11-
InChIKeyJXPRRFSZTGOXKG-BOPFTXTBSA-N
XLogP3.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 136794886
ethyl 2-[2-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137079508
ethyl 2-[3-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]indol-1-yl]acetate
CID 126103370
ethyl 2-[2-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 2177958
ethyl 2-[4-bromo-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 2859512
(5E)-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1327232
(2E)-2-(ethoxymethylidene)-4H-1,4-benzothiazin-3-one
CID 20678291
(2Z)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126102477
ethyl 2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 6490265
ethyl 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 138388076
ethyl 2-[2-[[4-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 2930399
tert-butyl 2-[(5E)-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490555

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetate (CID 126105519) is ethyl 2-[2-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetate is CCOC(=O)COc1ccccc1/C=C1\Sc2ccccc2NC1=O.
What is the InChIKey of ethyl 2-[2-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetate?
The InChIKey is JXPRRFSZTGOXKG-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-2-23-18(21)12-24-15-9-5-3-7-13(15)11-17-19(22)20-14-8-4-6-10-16(14)25-17/h3-11H,2,12H2,1H3,(H,20,22)/b17-11-.
What are the key properties of ethyl 2-[2-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetate?
ethyl 2-[2-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetate has a molecular weight of 355.42 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 126105519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).