ethyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazine-6-carboxylate

C30H31NO6S — CID 22736590

IUPACethyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazine-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)N(CC(=O)OC(C)(C)C)C(=O)C(Cc1ccc(Oc3ccccc3)cc1)S2
InChIInChI=1S/C30H31NO6S/c1-5-35-29(34)21-13-16-25-24(18-21)31(19-27(32)37-30(2,3)4)28(33)26(38-25)17-20-11-14-23(15-12-20)36-22-9-7-6-8-10-22/h6-16,18,26H,5,17,19H2,1-4H3
InChIKeyXGZCFXMIXXTPSQ-UHFFFAOYSA-N
MW533.65 g/mol
LogP6.05
Rot. Bonds8

About ethyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazine-6-carboxylate

ethyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazine-6-carboxylate (PubChem CID 22736590) has the molecular formula C30H31NO6S and a molecular weight of 533.65 g/mol. Its IUPAC name is ethyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazine-6-carboxylate
PubChem CID22736590
Molecular FormulaC30H31NO6S
Molecular Weight533.65 g/mol
Exact Mass533.19
IUPAC Nameethyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazine-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)N(CC(=O)OC(C)(C)C)C(=O)C(Cc1ccc(Oc3ccccc3)cc1)S2
InChIInChI=1S/C30H31NO6S/c1-5-35-29(34)21-13-16-25-24(18-21)31(19-27(32)37-30(2,3)4)28(33)26(38-25)17-20-11-14-23(15-12-20)36-22-9-7-6-8-10-22/h6-16,18,26H,5,17,19H2,1-4H3
InChIKeyXGZCFXMIXXTPSQ-UHFFFAOYSA-N
XLogP6.05
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.65
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-ethoxycarbonyl-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazin-4-yl]acetic acid
CID 22736583
methyl 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetate
CID 21303190
ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
CID 1081964
(2S)-2-[3-(4-methoxyphenyl)propyl]-4-[2-(methylamino)-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 11774685
ethyl 4-[4-(2-amino-2-methylpropyl)phenoxy]benzoate
CID 22147767
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
[2-[(4-methoxyphenyl)methyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-1,4-benzothiazin-4-yl] butanoate
CID 54505711
[2-[(4-methoxyphenyl)methyl]-3-oxo-6-(propan-2-ylcarbamoyl)-1,4-benzothiazin-4-yl] butanoate
CID 54542153
tert-butyl (3R)-5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate
CID 122194363
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-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;ethane
CID 142023210
N-hydroxy-2-[2-[(4-methoxyphenyl)methyl]-7-methyl-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 21303119

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazine-6-carboxylate?
The IUPAC name of ethyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazine-6-carboxylate (CID 22736590) is ethyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazine-6-carboxylate is CCOC(=O)c1ccc2c(c1)N(CC(=O)OC(C)(C)C)C(=O)C(Cc1ccc(Oc3ccccc3)cc1)S2.
What is the InChIKey of ethyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazine-6-carboxylate?
The InChIKey is XGZCFXMIXXTPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO6S/c1-5-35-29(34)21-13-16-25-24(18-21)31(19-27(32)37-30(2,3)4)28(33)26(38-25)17-20-11-14-23(15-12-20)36-22-9-7-6-8-10-22/h6-16,18,26H,5,17,19H2,1-4H3.
What are the key properties of ethyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazine-6-carboxylate?
ethyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazine-6-carboxylate has a molecular weight of 533.65 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 22736590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).