ethyl 2-[2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate

C20H18BrNO4S — CID 3665330

IUPACethyl 2-[2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(=Cc2ccc(OC)c(Br)c2)Sc2ccccc21
InChIInChI=1S/C20H18BrNO4S/c1-3-26-19(23)12-22-15-6-4-5-7-17(15)27-18(20(22)24)11-13-8-9-16(25-2)14(21)10-13/h4-11H,3,12H2,1-2H3
InChIKeyURLAVSHHVUNCNC-UHFFFAOYSA-N
MW448.34 g/mol
LogP4.50
Rot. Bonds5

About ethyl 2-[2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate

ethyl 2-[2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate (PubChem CID 3665330) has the molecular formula C20H18BrNO4S and a molecular weight of 448.34 g/mol. Its IUPAC name is ethyl 2-[2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate
PubChem CID3665330
Molecular FormulaC20H18BrNO4S
Molecular Weight448.34 g/mol
Exact Mass447.01
IUPAC Nameethyl 2-[2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(=Cc2ccc(OC)c(Br)c2)Sc2ccccc21
InChIInChI=1S/C20H18BrNO4S/c1-3-26-19(23)12-22-15-6-4-5-7-17(15)27-18(20(22)24)11-13-8-9-16(25-2)14(21)10-13/h4-11H,3,12H2,1-2H3
InChIKeyURLAVSHHVUNCNC-UHFFFAOYSA-N
XLogP4.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate with MolForge

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Related Compounds

ethyl 4-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182416
[(2R)-butan-2-yl] 2-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126220544
ethyl 2-[(5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641133
ethyl 2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1401619
(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(2-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667438
propyl 3-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19182418
methyl 3-[5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2789997
ethyl 2-[5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3537101
ethyl 2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2283635
ethyl 2-[(5E)-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641383
2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 4133898
2-[(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetic acid
CID 70271743

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate (CID 3665330) is ethyl 2-[2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate is CCOC(=O)CN1C(=O)C(=Cc2ccc(OC)c(Br)c2)Sc2ccccc21.
What is the InChIKey of ethyl 2-[2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate?
The InChIKey is URLAVSHHVUNCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO4S/c1-3-26-19(23)12-22-15-6-4-5-7-17(15)27-18(20(22)24)11-13-8-9-16(25-2)14(21)10-13/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 2-[2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate?
ethyl 2-[2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate has a molecular weight of 448.34 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate is sourced from PubChem (CID 3665330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).