5-(2-cyclopropylphenyl)-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

C19H21N3O3S — CID 155256350

IUPAC5-(2-cyclopropylphenyl)-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCOCC/N=C1/Nc2c(-c3ccccc3C3CC3)cccc2S(=O)(=O)N1
InChIInChI=1S/C19H21N3O3S/c1-25-12-11-20-19-21-18-16(7-4-8-17(18)26(23,24)22-19)15-6-3-2-5-14(15)13-9-10-13/h2-8,13H,9-12H2,1H3,(H2,20,21,22)
InChIKeyNNVOLEUDEXFKDU-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.94
Rot. Bonds5

About 5-(2-cyclopropylphenyl)-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

5-(2-cyclopropylphenyl)-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 155256350) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 5-(2-cyclopropylphenyl)-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name5-(2-cyclopropylphenyl)-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID155256350
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name5-(2-cyclopropylphenyl)-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCOCC/N=C1/Nc2c(-c3ccccc3C3CC3)cccc2S(=O)(=O)N1
InChIInChI=1S/C19H21N3O3S/c1-25-12-11-20-19-21-18-16(7-4-8-17(18)26(23,24)22-19)15-6-3-2-5-14(15)13-9-10-13/h2-8,13H,9-12H2,1H3,(H2,20,21,22)
InChIKeyNNVOLEUDEXFKDU-UHFFFAOYSA-N
XLogP2.94
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopropylphenyl)-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 5-(2-cyclopropylphenyl)-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 155256350) is 5-(2-cyclopropylphenyl)-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 5-(2-cyclopropylphenyl)-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 5-(2-cyclopropylphenyl)-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is COCC/N=C1/Nc2c(-c3ccccc3C3CC3)cccc2S(=O)(=O)N1.
What is the InChIKey of 5-(2-cyclopropylphenyl)-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is NNVOLEUDEXFKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-25-12-11-20-19-21-18-16(7-4-8-17(18)26(23,24)22-19)15-6-3-2-5-14(15)13-9-10-13/h2-8,13H,9-12H2,1H3,(H2,20,21,22).
What are the key properties of 5-(2-cyclopropylphenyl)-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
5-(2-cyclopropylphenyl)-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 371.46 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopropylphenyl)-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 155256350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).