methyl 4-[(Z)-(7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoate

C19H17NO4S — CID 6212794

IUPACmethyl 4-[(Z)-(7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoate
SMILESCCOc1ccc2c(c1)S/C(=C\c1ccc(C(=O)OC)cc1)C(=O)N2
InChIInChI=1S/C19H17NO4S/c1-3-24-14-8-9-15-16(11-14)25-17(18(21)20-15)10-12-4-6-13(7-5-12)19(22)23-2/h4-11H,3H2,1-2H3,(H,20,21)/b17-10-
InChIKeyTZVDNCWURRGPAJ-YVLHZVERSA-N
MW355.42 g/mol
LogP3.96
Rot. Bonds4

About methyl 4-[(Z)-(7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoate

methyl 4-[(Z)-(7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoate (PubChem CID 6212794) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is methyl 4-[(Z)-(7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-(7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoate
PubChem CID6212794
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Namemethyl 4-[(Z)-(7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoate
SMILESCCOc1ccc2c(c1)S/C(=C\c1ccc(C(=O)OC)cc1)C(=O)N2
InChIInChI=1S/C19H17NO4S/c1-3-24-14-8-9-15-16(11-14)25-17(18(21)20-15)10-12-4-6-13(7-5-12)19(22)23-2/h4-11H,3H2,1-2H3,(H,20,21)/b17-10-
InChIKeyTZVDNCWURRGPAJ-YVLHZVERSA-N
XLogP3.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(Z)-(7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoate with MolForge

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Related Compounds

N-(4-ethoxyphenyl)-2-(methylthio)benzamide
CID 967770
ethyl 2-(10H-phenothiazin-10-ylcarbonyl)phenyl ether
CID 753236
N-(4-ethoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 5082267
ethyl 2-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 5086038
N-(4-methoxyphenyl)-4-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 24792795
3-keto-2-methyl-4H-1,4-benzothiazine-6-carboxylic acid o-veratryl ester
CID 24978677
7-phenylmethoxy-4H-1,4-benzothiazin-3-one
CID 45257678
7-[(4-methylphenyl)methoxy]-4H-1,4-benzothiazin-3-one
CID 45257798
N-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-2-(methylsulfanyl)benzamide
CID 50947230
7-(2-phenylethoxy)-4H-1,4-benzothiazin-3-one
CID 168270903
4-[(3-oxo-4H-1,4-benzothiazin-7-yl)oxymethyl]benzonitrile
CID 168272466
7-(cyclohexylmethoxy)-4H-1,4-benzothiazin-3-one
CID 168276947

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-(7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-(7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoate (CID 6212794) is methyl 4-[(Z)-(7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-(7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-(7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoate is CCOc1ccc2c(c1)S/C(=C\c1ccc(C(=O)OC)cc1)C(=O)N2.
What is the InChIKey of methyl 4-[(Z)-(7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoate?
The InChIKey is TZVDNCWURRGPAJ-YVLHZVERSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-3-24-14-8-9-15-16(11-14)25-17(18(21)20-15)10-12-4-6-13(7-5-12)19(22)23-2/h4-11H,3H2,1-2H3,(H,20,21)/b17-10-.
What are the key properties of methyl 4-[(Z)-(7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoate?
methyl 4-[(Z)-(7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoate has a molecular weight of 355.42 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-(7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoate is sourced from PubChem (CID 6212794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).