methyl 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetate

C26H26N2O4S — CID 21303190

IUPACmethyl 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetate
SMILESCOC(=O)CN1C(=O)C(Cc2ccc(OC)cc2)Sc2cc(NCc3ccccc3)ccc21
InChIInChI=1S/C26H26N2O4S/c1-31-21-11-8-18(9-12-21)14-24-26(30)28(17-25(29)32-2)22-13-10-20(15-23(22)33-24)27-16-19-6-4-3-5-7-19/h3-13,15,24,27H,14,16-17H2,1-2H3
InChIKeyCEFRIXNOHBZUSS-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.53
Rot. Bonds8

About methyl 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetate

methyl 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetate (PubChem CID 21303190) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is methyl 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetate
PubChem CID21303190
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Namemethyl 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetate
SMILESCOC(=O)CN1C(=O)C(Cc2ccc(OC)cc2)Sc2cc(NCc3ccccc3)ccc21
InChIInChI=1S/C26H26N2O4S/c1-31-21-11-8-18(9-12-21)14-24-26(30)28(17-25(29)32-2)22-13-10-20(15-23(22)33-24)27-16-19-6-4-3-5-7-19/h3-13,15,24,27H,14,16-17H2,1-2H3
InChIKeyCEFRIXNOHBZUSS-UHFFFAOYSA-N
XLogP4.53
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(methylcarbamoylamino)-3-oxo-1,4-benzothiazin-4-yl]acetamide;methyl 2-[7-amino-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetate;methyl 2-[2-[(4-methoxyphenyl)methyl]-7-(methylcarbamoylamino)-3-oxo-1,4-benzothiazin-4-yl]acetate
CID 159684061
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
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-(benzylamino)phenyl]-N-(4-methoxyphenyl)acetamide
CID 46045417
2-[6-(aminomethyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;hydrochloride
CID 87887243
N-hydroxy-2-[7-methyl-2-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 21303124
N-hydroxy-2-[2-[(4-methoxyphenyl)methyl]-3-oxo-6-(2H-tetrazol-5-yl)-1,4-benzothiazin-4-yl]acetamide
CID 21303134
[2-[(4-methoxyphenyl)methyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-1,4-benzothiazin-4-yl] butanoate
CID 54505711
ethyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazine-6-carboxylate
CID 22736590
(2Z)-2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-methoxyphenyl)acetamide
CID 6288758

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetate?
The IUPAC name of methyl 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetate (CID 21303190) is methyl 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetate.
What is the SMILES notation for methyl 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetate?
The canonical SMILES for methyl 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetate is COC(=O)CN1C(=O)C(Cc2ccc(OC)cc2)Sc2cc(NCc3ccccc3)ccc21.
What is the InChIKey of methyl 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetate?
The InChIKey is CEFRIXNOHBZUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-31-21-11-8-18(9-12-21)14-24-26(30)28(17-25(29)32-2)22-13-10-20(15-23(22)33-24)27-16-19-6-4-3-5-7-19/h3-13,15,24,27H,14,16-17H2,1-2H3.
What are the key properties of methyl 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetate?
methyl 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetate has a molecular weight of 462.57 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetate is sourced from PubChem (CID 21303190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).