(3-methoxyphenyl) 4-ethyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate

C17H18N2O5S — CID 90667509

IUPAC(3-methoxyphenyl) 4-ethyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate
SMILESCCN1CNS(=O)(=O)c2cc(C(=O)Oc3cccc(OC)c3)ccc21
InChIInChI=1S/C17H18N2O5S/c1-3-19-11-18-25(21,22)16-9-12(7-8-15(16)19)17(20)24-14-6-4-5-13(10-14)23-2/h4-10,18H,3,11H2,1-2H3
InChIKeyNNBIWEDCRPAOGY-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.99
Rot. Bonds4

About (3-methoxyphenyl) 4-ethyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate

(3-methoxyphenyl) 4-ethyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate (PubChem CID 90667509) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is (3-methoxyphenyl) 4-ethyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate.

Molecular Properties

Compound Name(3-methoxyphenyl) 4-ethyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate
PubChem CID90667509
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name(3-methoxyphenyl) 4-ethyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate
SMILESCCN1CNS(=O)(=O)c2cc(C(=O)Oc3cccc(OC)c3)ccc21
InChIInChI=1S/C17H18N2O5S/c1-3-19-11-18-25(21,22)16-9-12(7-8-15(16)19)17(20)24-14-6-4-5-13(10-14)23-2/h4-10,18H,3,11H2,1-2H3
InChIKeyNNBIWEDCRPAOGY-UHFFFAOYSA-N
XLogP1.99
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-methoxyphenyl) 4-ethyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(3-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91738938
phenyl 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate
CID 67529778
ethane;methane;(3-methoxyphenyl) benzoate;propan-2-one
CID 159464781
[2-(3-methoxyphenoxy)-2-oxoethyl] 3-hydroxybenzoate
CID 155520332
ethane;(3-methoxyphenyl) methyl carbonate
CID 91439212
[4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate
CID 143295267
[3-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate
CID 6612290
(4-cyanophenyl) 3-methoxybenzoate
CID 532539
(3-methoxyphenyl) 4-[5-[4-(3-methoxyphenoxy)carbonylphenyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 54396974
(7-methoxy-9,10-dihydrophenanthren-2-yl) 6-acetylnaphthalene-2-carboxylate
CID 58800525
ethane;formyl acetate;(3-methoxyphenyl) benzoate
CID 90687433
[3-(3,4-dihydroxybenzoyl)oxyphenyl] 3,4-dihydroxybenzoate
CID 59350341

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl) 4-ethyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate?
The IUPAC name of (3-methoxyphenyl) 4-ethyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate (CID 90667509) is (3-methoxyphenyl) 4-ethyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate.
What is the SMILES notation for (3-methoxyphenyl) 4-ethyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate?
The canonical SMILES for (3-methoxyphenyl) 4-ethyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate is CCN1CNS(=O)(=O)c2cc(C(=O)Oc3cccc(OC)c3)ccc21.
What is the InChIKey of (3-methoxyphenyl) 4-ethyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate?
The InChIKey is NNBIWEDCRPAOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-3-19-11-18-25(21,22)16-9-12(7-8-15(16)19)17(20)24-14-6-4-5-13(10-14)23-2/h4-10,18H,3,11H2,1-2H3.
What are the key properties of (3-methoxyphenyl) 4-ethyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate?
(3-methoxyphenyl) 4-ethyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate has a molecular weight of 362.41 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl) 4-ethyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate is sourced from PubChem (CID 90667509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).