methyl 2-[4-(6-methoxy-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-2-yl)phenyl]acetate

C18H18N2O6S — CID 19834943

IUPACmethyl 2-[4-(6-methoxy-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-2-yl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(N2C(=O)N(C)c3cc(OC)ccc3S2(=O)=O)cc1
InChIInChI=1S/C18H18N2O6S/c1-19-15-11-14(25-2)8-9-16(15)27(23,24)20(18(19)22)13-6-4-12(5-7-13)10-17(21)26-3/h4-9,11H,10H2,1-3H3
InChIKeyXMQGSGKXMJLGON-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.18
Rot. Bonds4

About methyl 2-[4-(6-methoxy-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-2-yl)phenyl]acetate

methyl 2-[4-(6-methoxy-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-2-yl)phenyl]acetate (PubChem CID 19834943) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is methyl 2-[4-(6-methoxy-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-2-yl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(6-methoxy-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-2-yl)phenyl]acetate
PubChem CID19834943
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Namemethyl 2-[4-(6-methoxy-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-2-yl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(N2C(=O)N(C)c3cc(OC)ccc3S2(=O)=O)cc1
InChIInChI=1S/C18H18N2O6S/c1-19-15-11-14(25-2)8-9-16(15)27(23,24)20(18(19)22)13-6-4-12(5-7-13)10-17(21)26-3/h4-9,11H,10H2,1-3H3
InChIKeyXMQGSGKXMJLGON-UHFFFAOYSA-N
XLogP2.18
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-(6-methoxy-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-2-yl)phenyl]acetate with MolForge

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Related Compounds

6-methoxy-4-methyl-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one
CID 19872468
2-[[2-(3-chlorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]acetic acid
CID 70417136
2-(4-ethylphenyl)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 18590474
2-[2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 22589366
methyl 2-[4-(4-methoxyanilino)phenyl]acetate
CID 82535736
N-(2-methoxyphenyl)-2-[2-(4-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
CID 22588579
2-[2-(4-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(2-methylphenyl)acetamide
CID 22588578
4-[(2,6-dimethylphenyl)methyl]-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 90021655
2-[2-(3-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 16832218
N-[(4-methoxyphenyl)methyl]-2-[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
CID 16832216
4-benzyl-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 7246399
2-[2-(3,4-dimethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 22589386

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(6-methoxy-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-2-yl)phenyl]acetate?
The IUPAC name of methyl 2-[4-(6-methoxy-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-2-yl)phenyl]acetate (CID 19834943) is methyl 2-[4-(6-methoxy-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-2-yl)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(6-methoxy-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-2-yl)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(6-methoxy-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-2-yl)phenyl]acetate is COC(=O)Cc1ccc(N2C(=O)N(C)c3cc(OC)ccc3S2(=O)=O)cc1.
What is the InChIKey of methyl 2-[4-(6-methoxy-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-2-yl)phenyl]acetate?
The InChIKey is XMQGSGKXMJLGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-19-15-11-14(25-2)8-9-16(15)27(23,24)20(18(19)22)13-6-4-12(5-7-13)10-17(21)26-3/h4-9,11H,10H2,1-3H3.
What are the key properties of methyl 2-[4-(6-methoxy-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-2-yl)phenyl]acetate?
methyl 2-[4-(6-methoxy-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-2-yl)phenyl]acetate has a molecular weight of 390.42 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(6-methoxy-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-2-yl)phenyl]acetate is sourced from PubChem (CID 19834943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).