[2-[(4-methoxyphenyl)methyl]-3-oxo-6-(propan-2-ylcarbamoyl)-1,4-benzothiazin-4-yl] butanoate

C24H28N2O5S — CID 54542153

IUPAC[2-[(4-methoxyphenyl)methyl]-3-oxo-6-(propan-2-ylcarbamoyl)-1,4-benzothiazin-4-yl] butanoate
SMILESCCCC(=O)ON1C(=O)C(Cc2ccc(OC)cc2)Sc2ccc(C(=O)NC(C)C)cc21
InChIInChI=1S/C24H28N2O5S/c1-5-6-22(27)31-26-19-14-17(23(28)25-15(2)3)9-12-20(19)32-21(24(26)29)13-16-7-10-18(30-4)11-8-16/h7-12,14-15,21H,5-6,13H2,1-4H3,(H,25,28)
InChIKeyZDZAXWMGDSFTPH-UHFFFAOYSA-N
MW456.56 g/mol
LogP4.14
Rot. Bonds8

About [2-[(4-methoxyphenyl)methyl]-3-oxo-6-(propan-2-ylcarbamoyl)-1,4-benzothiazin-4-yl] butanoate

[2-[(4-methoxyphenyl)methyl]-3-oxo-6-(propan-2-ylcarbamoyl)-1,4-benzothiazin-4-yl] butanoate (PubChem CID 54542153) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methyl]-3-oxo-6-(propan-2-ylcarbamoyl)-1,4-benzothiazin-4-yl] butanoate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methyl]-3-oxo-6-(propan-2-ylcarbamoyl)-1,4-benzothiazin-4-yl] butanoate
PubChem CID54542153
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Name[2-[(4-methoxyphenyl)methyl]-3-oxo-6-(propan-2-ylcarbamoyl)-1,4-benzothiazin-4-yl] butanoate
SMILESCCCC(=O)ON1C(=O)C(Cc2ccc(OC)cc2)Sc2ccc(C(=O)NC(C)C)cc21
InChIInChI=1S/C24H28N2O5S/c1-5-6-22(27)31-26-19-14-17(23(28)25-15(2)3)9-12-20(19)32-21(24(26)29)13-16-7-10-18(30-4)11-8-16/h7-12,14-15,21H,5-6,13H2,1-4H3,(H,25,28)
InChIKeyZDZAXWMGDSFTPH-UHFFFAOYSA-N
XLogP4.14
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(4-methoxyphenyl)methyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-1,4-benzothiazin-4-yl] butanoate
CID 54505711
2-[6-(aminomethyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;hydrochloride
CID 87887243
methyl 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetate
CID 21303190
2-[6-ethoxycarbonyl-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazin-4-yl]acetic acid
CID 22736583
(2S)-2-[3-(4-methoxyphenyl)propyl]-4-[2-(methylamino)-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 11774685
4-[[2-[(4-methoxyphenyl)methylamino]acetyl]amino]-N-propan-2-ylbenzamide
CID 54837767
N-hydroxy-2-[2-[(4-methoxyphenyl)methyl]-7-methyl-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 21303119
2-[7-amino-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide
CID 21303121
butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 142023234
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
ethyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazine-6-carboxylate
CID 22736590
2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;ethane
CID 142023210

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methyl]-3-oxo-6-(propan-2-ylcarbamoyl)-1,4-benzothiazin-4-yl] butanoate?
The IUPAC name of [2-[(4-methoxyphenyl)methyl]-3-oxo-6-(propan-2-ylcarbamoyl)-1,4-benzothiazin-4-yl] butanoate (CID 54542153) is [2-[(4-methoxyphenyl)methyl]-3-oxo-6-(propan-2-ylcarbamoyl)-1,4-benzothiazin-4-yl] butanoate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methyl]-3-oxo-6-(propan-2-ylcarbamoyl)-1,4-benzothiazin-4-yl] butanoate?
The canonical SMILES for [2-[(4-methoxyphenyl)methyl]-3-oxo-6-(propan-2-ylcarbamoyl)-1,4-benzothiazin-4-yl] butanoate is CCCC(=O)ON1C(=O)C(Cc2ccc(OC)cc2)Sc2ccc(C(=O)NC(C)C)cc21.
What is the InChIKey of [2-[(4-methoxyphenyl)methyl]-3-oxo-6-(propan-2-ylcarbamoyl)-1,4-benzothiazin-4-yl] butanoate?
The InChIKey is ZDZAXWMGDSFTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-5-6-22(27)31-26-19-14-17(23(28)25-15(2)3)9-12-20(19)32-21(24(26)29)13-16-7-10-18(30-4)11-8-16/h7-12,14-15,21H,5-6,13H2,1-4H3,(H,25,28).
What are the key properties of [2-[(4-methoxyphenyl)methyl]-3-oxo-6-(propan-2-ylcarbamoyl)-1,4-benzothiazin-4-yl] butanoate?
[2-[(4-methoxyphenyl)methyl]-3-oxo-6-(propan-2-ylcarbamoyl)-1,4-benzothiazin-4-yl] butanoate has a molecular weight of 456.56 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methyl]-3-oxo-6-(propan-2-ylcarbamoyl)-1,4-benzothiazin-4-yl] butanoate is sourced from PubChem (CID 54542153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).