(4-ethoxyphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C17H15NO4S — CID 26686340

IUPAC(4-ethoxyphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCCOc1ccc(OC(=O)c2ccc3c(c2)NC(=O)CS3)cc1
InChIInChI=1S/C17H15NO4S/c1-2-21-12-4-6-13(7-5-12)22-17(20)11-3-8-15-14(9-11)18-16(19)10-23-15/h3-9H,2,10H2,1H3,(H,18,19)
InChIKeyCQZWZTSISLKVCF-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.35
Rot. Bonds4

About (4-ethoxyphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate

(4-ethoxyphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 26686340) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is (4-ethoxyphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name(4-ethoxyphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID26686340
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name(4-ethoxyphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCCOc1ccc(OC(=O)c2ccc3c(c2)NC(=O)CS3)cc1
InChIInChI=1S/C17H15NO4S/c1-2-21-12-4-6-13(7-5-12)22-17(20)11-3-8-15-14(9-11)18-16(19)10-23-15/h3-9H,2,10H2,1H3,(H,18,19)
InChIKeyCQZWZTSISLKVCF-UHFFFAOYSA-N
XLogP3.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292126
N-[(4-ethoxyphenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27822829
(3-methylphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 51149547
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848171
N-ethoxy-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 17412810
(2-fluorophenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 78776780
N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 55662714
N-ethyl-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 134023514
(2-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16577438
[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506008
6-(2-aminoacetyl)-4H-1,4-benzothiazin-3-one
CID 82494432
cyclohexylmethyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7239139

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of (4-ethoxyphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 26686340) is (4-ethoxyphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for (4-ethoxyphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for (4-ethoxyphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate is CCOc1ccc(OC(=O)c2ccc3c(c2)NC(=O)CS3)cc1.
What is the InChIKey of (4-ethoxyphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is CQZWZTSISLKVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-2-21-12-4-6-13(7-5-12)22-17(20)11-3-8-15-14(9-11)18-16(19)10-23-15/h3-9H,2,10H2,1H3,(H,18,19).
What are the key properties of (4-ethoxyphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
(4-ethoxyphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 329.38 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 26686340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).