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

C40H42N4O9S2 — CID 70113794

IUPACmethyl 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
SMILESCOC(=O)C(Cc1ccc(OC)cc1)N1C(=O)CSc2cc(N)ccc21.COC(=O)C(Cc1ccc(OC)cc1)N1C(=O)CSc2cc(NC(C)=O)ccc21
InChIInChI=1S/C21H22N2O5S.C19H20N2O4S/c1-13(24)22-15-6-9-17-19(11-15)29-12-20(25)23(17)18(21(26)28-3)10-14-4-7-16(27-2)8-5-14;1-24-14-6-3-12(4-7-14)9-16(19(23)25-2)21-15-8-5-13(20)10-17(15)26-11-18(21)22/h4-9,11,18H,10,12H2,1-3H3,(H,22,24);3-8,10,16H,9,11,20H2,1-2H3
InChIKeyBQVBSIKPPJZXRT-UHFFFAOYSA-N
MW786.93 g/mol
LogP5.38
Rot. Bonds11

About 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

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 (PubChem CID 70113794) has the molecular formula C40H42N4O9S2 and a molecular weight of 786.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID70113794
Molecular FormulaC40H42N4O9S2
Molecular Weight786.93 g/mol
Exact Mass786.24
IUPAC Namemethyl 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
SMILESCOC(=O)C(Cc1ccc(OC)cc1)N1C(=O)CSc2cc(N)ccc21.COC(=O)C(Cc1ccc(OC)cc1)N1C(=O)CSc2cc(NC(C)=O)ccc21
InChIInChI=1S/C21H22N2O5S.C19H20N2O4S/c1-13(24)22-15-6-9-17-19(11-15)29-12-20(25)23(17)18(21(26)28-3)10-14-4-7-16(27-2)8-5-14;1-24-14-6-3-12(4-7-14)9-16(19(23)25-2)21-15-8-5-13(20)10-17(15)26-11-18(21)22/h4-9,11,18H,10,12H2,1-3H3,(H,22,24);3-8,10,16H,9,11,20H2,1-2H3
InChIKeyBQVBSIKPPJZXRT-UHFFFAOYSA-N
XLogP5.38
TPSA166.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.93
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
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-[4-[[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]methyl]phenyl]acetamide
CID 23848174
methyl (2S)-2-(hydroxyamino)-3-(4-methoxyphenyl)propanoate
CID 10955237
methyl 2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 523519
N-[(4-methoxyphenyl)methyl]-N'-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 18584394
(2R)-2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 98279643
3-(4-aminophenyl)-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 61418141
N'-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-N-(4-methoxyphenyl)oxamide
CID 30679370
N-[4-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 3861297
[4-[(2S)-2-amino-3-(4-methoxyanilino)-3-oxopropyl]phenyl]boronic acid
CID 169082247

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(Cc1ccc(OC)cc1)N1C(=O)CSc2cc(N)ccc21.COC(=O)C(Cc1ccc(OC)cc1)N1C(=O)CSc2cc(NC(C)=O)ccc21.
What is the InChIKey of 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?
The InChIKey is BQVBSIKPPJZXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S.C19H20N2O4S/c1-13(24)22-15-6-9-17-19(11-15)29-12-20(25)23(17)18(21(26)28-3)10-14-4-7-16(27-2)8-5-14;1-24-14-6-3-12(4-7-14)9-16(19(23)25-2)21-15-8-5-13(20)10-17(15)26-11-18(21)22/h4-9,11,18H,10,12H2,1-3H3,(H,22,24);3-8,10,16H,9,11,20H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 786.93 g/mol, XLogP of 5.38, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70113794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).