2-[6-ethoxycarbonyl-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazin-4-yl]acetic acid

C26H23NO6S — CID 22736583

IUPAC2-[6-ethoxycarbonyl-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazin-4-yl]acetic acid
SMILESCCOC(=O)c1ccc2c(c1)N(CC(=O)O)C(=O)C(Cc1ccc(Oc3ccccc3)cc1)S2
InChIInChI=1S/C26H23NO6S/c1-2-32-26(31)18-10-13-22-21(15-18)27(16-24(28)29)25(30)23(34-22)14-17-8-11-20(12-9-17)33-19-6-4-3-5-7-19/h3-13,15,23H,2,14,16H2,1H3,(H,28,29)
InChIKeyWVUZZRMMNVVDSW-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.79
Rot. Bonds8

About 2-[6-ethoxycarbonyl-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazin-4-yl]acetic acid

2-[6-ethoxycarbonyl-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazin-4-yl]acetic acid (PubChem CID 22736583) has the molecular formula C26H23NO6S and a molecular weight of 477.54 g/mol. Its IUPAC name is 2-[6-ethoxycarbonyl-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6-ethoxycarbonyl-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazin-4-yl]acetic acid
PubChem CID22736583
Molecular FormulaC26H23NO6S
Molecular Weight477.54 g/mol
Exact Mass477.12
IUPAC Name2-[6-ethoxycarbonyl-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazin-4-yl]acetic acid
SMILESCCOC(=O)c1ccc2c(c1)N(CC(=O)O)C(=O)C(Cc1ccc(Oc3ccccc3)cc1)S2
InChIInChI=1S/C26H23NO6S/c1-2-32-26(31)18-10-13-22-21(15-18)27(16-24(28)29)25(30)23(34-22)14-17-8-11-20(12-9-17)33-19-6-4-3-5-7-19/h3-13,15,23H,2,14,16H2,1H3,(H,28,29)
InChIKeyWVUZZRMMNVVDSW-UHFFFAOYSA-N
XLogP4.79
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazine-6-carboxylate
CID 22736590
2-[6-(aminomethyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;hydrochloride
CID 87887243
ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
CID 1081964
ethyl 4-[[(2Z,5R)-2-[1-cyano-2-(4-methoxyanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate
CID 98148520
2-[(5S)-5-[[4-[4-[(2R)-2-amino-3-methoxy-3-oxopropyl]phenoxy]phenyl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 87587577
N-hydroxy-2-[2-[(4-hydroxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetamide;N-hydroxy-2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 160866942
(2S)-2-[3-(4-methoxyphenyl)propyl]-4-[2-(methylamino)-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 11774685
methyl 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetate
CID 21303190
ethyl 5-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 92751597
2-[7-amino-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide
CID 21303121
ethyl 4-[[2-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate
CID 3695446
ethyl 4-[4-(aminomethyl)phenoxy]benzoate
CID 66585359

Frequently Asked Questions

What is the IUPAC name of 2-[6-ethoxycarbonyl-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazin-4-yl]acetic acid?
The IUPAC name of 2-[6-ethoxycarbonyl-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazin-4-yl]acetic acid (CID 22736583) is 2-[6-ethoxycarbonyl-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazin-4-yl]acetic acid.
What is the SMILES notation for 2-[6-ethoxycarbonyl-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazin-4-yl]acetic acid?
The canonical SMILES for 2-[6-ethoxycarbonyl-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazin-4-yl]acetic acid is CCOC(=O)c1ccc2c(c1)N(CC(=O)O)C(=O)C(Cc1ccc(Oc3ccccc3)cc1)S2.
What is the InChIKey of 2-[6-ethoxycarbonyl-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazin-4-yl]acetic acid?
The InChIKey is WVUZZRMMNVVDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO6S/c1-2-32-26(31)18-10-13-22-21(15-18)27(16-24(28)29)25(30)23(34-22)14-17-8-11-20(12-9-17)33-19-6-4-3-5-7-19/h3-13,15,23H,2,14,16H2,1H3,(H,28,29).
What are the key properties of 2-[6-ethoxycarbonyl-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazin-4-yl]acetic acid?
2-[6-ethoxycarbonyl-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazin-4-yl]acetic acid has a molecular weight of 477.54 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-ethoxycarbonyl-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazin-4-yl]acetic acid is sourced from PubChem (CID 22736583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).