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

C60H65N9O14S3 — CID 159684061

IUPACN-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
SMILESCNC(=O)Nc1ccc2c(c1)SC(Cc1ccc(OC)cc1)C(=O)N2CC(=O)NO.CNC(=O)Nc1ccc2c(c1)SC(Cc1ccc(OC)cc1)C(=O)N2CC(=O)OC.COC(=O)CN1C(=O)C(Cc2ccc(OC)cc2)Sc2cc(N)ccc21
InChIInChI=1S/C21H23N3O5S.C20H22N4O5S.C19H20N2O4S/c1-22-21(27)23-14-6-9-16-17(11-14)30-18(20(26)24(16)12-19(25)29-3)10-13-4-7-15(28-2)8-5-13;1-21-20(27)22-13-5-8-15-16(10-13)30-17(19(26)24(15)11-18(25)23-28)9-12-3-6-14(29-2)7-4-12;1-24-14-6-3-12(4-7-14)9-17-19(23)21(11-18(22)25-2)15-8-5-13(20)10-16(15)26-17/h4-9,11,18H,10,12H2,1-3H3,(H2,22,23,27);3-8,10,17,28H,9,11H2,1-2H3,(H,23,25)(H2,21,22,27);3-8,10,17H,9,11,20H2,1-2H3
InChIKeyMVOIKCXLZXUNCS-UHFFFAOYSA-N
MW1232.43 g/mol
LogP7.17
Rot. Bonds17

About 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

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 (PubChem CID 159684061) has the molecular formula C60H65N9O14S3 and a molecular weight of 1232.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID159684061
Molecular FormulaC60H65N9O14S3
Molecular Weight1232.43 g/mol
Exact Mass1231.38
IUPAC NameN-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
SMILESCNC(=O)Nc1ccc2c(c1)SC(Cc1ccc(OC)cc1)C(=O)N2CC(=O)NO.CNC(=O)Nc1ccc2c(c1)SC(Cc1ccc(OC)cc1)C(=O)N2CC(=O)OC.COC(=O)CN1C(=O)C(Cc2ccc(OC)cc2)Sc2cc(N)ccc21
InChIInChI=1S/C21H23N3O5S.C20H22N4O5S.C19H20N2O4S/c1-22-21(27)23-14-6-9-16-17(11-14)30-18(20(26)24(16)12-19(25)29-3)10-13-4-7-15(28-2)8-5-13;1-21-20(27)22-13-5-8-15-16(10-13)30-17(19(26)24(15)11-18(25)23-28)9-12-3-6-14(29-2)7-4-12;1-24-14-6-3-12(4-7-14)9-17-19(23)21(11-18(22)25-2)15-8-5-13(20)10-16(15)26-17/h4-9,11,18H,10,12H2,1-3H3,(H2,22,23,27);3-8,10,17,28H,9,11H2,1-2H3,(H,23,25)(H2,21,22,27);3-8,10,17H,9,11,20H2,1-2H3
InChIKeyMVOIKCXLZXUNCS-UHFFFAOYSA-N
XLogP7.17
TPSA298.83 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001232.43
LogP ≤ 57.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-[7-amino-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide
CID 21303121
N-hydroxy-2-[2-[(4-methoxyphenyl)methyl]-7-methyl-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 21303119
2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;ethane
CID 142023210
methyl 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetate
CID 21303190
2-[6-(aminomethyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;hydrochloride
CID 87887243
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
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
(2S)-2-[3-(4-methoxyphenyl)propyl]-4-[2-(methylamino)-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 11774685
2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)-N-methylacetamide
CID 84615505
methyl 2-(7-acetamido-3-oxo-1,4-benzothiazin-4-yl)-3-(4-methoxyphenyl)propanoate;methyl 2-(7-amino-3-oxo-1,4-benzothiazin-4-yl)-3-(4-methoxyphenyl)propanoate
CID 70113794
[2-[(4-methoxyphenyl)methyl]-3-oxo-6-(propan-2-ylcarbamoyl)-1,4-benzothiazin-4-yl] butanoate
CID 54542153

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)Nc1ccc2c(c1)SC(Cc1ccc(OC)cc1)C(=O)N2CC(=O)NO.CNC(=O)Nc1ccc2c(c1)SC(Cc1ccc(OC)cc1)C(=O)N2CC(=O)OC.COC(=O)CN1C(=O)C(Cc2ccc(OC)cc2)Sc2cc(N)ccc21.
What is the InChIKey of 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?
The InChIKey is MVOIKCXLZXUNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S.C20H22N4O5S.C19H20N2O4S/c1-22-21(27)23-14-6-9-16-17(11-14)30-18(20(26)24(16)12-19(25)29-3)10-13-4-7-15(28-2)8-5-13;1-21-20(27)22-13-5-8-15-16(10-13)30-17(19(26)24(15)11-18(25)23-28)9-12-3-6-14(29-2)7-4-12;1-24-14-6-3-12(4-7-14)9-17-19(23)21(11-18(22)25-2)15-8-5-13(20)10-16(15)26-17/h4-9,11,18H,10,12H2,1-3H3,(H2,22,23,27);3-8,10,17,28H,9,11H2,1-2H3,(H,23,25)(H2,21,22,27);3-8,10,17H,9,11,20H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1232.43 g/mol, XLogP of 7.17, 17 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159684061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).