butyl 4-[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)furan-2-yl]benzoate

C22H20N2O5S — CID 132590900

IUPACbutyl 4-[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)furan-2-yl]benzoate
SMILESCCCCOC(=O)c1ccc(-c2ccc(C3=NS(=O)(=O)c4ccccc4N3)o2)cc1
InChIInChI=1S/C22H20N2O5S/c1-2-3-14-28-22(25)16-10-8-15(9-11-16)18-12-13-19(29-18)21-23-17-6-4-5-7-20(17)30(26,27)24-21/h4-13H,2-3,14H2,1H3,(H,23,24)
InChIKeyUVIZXERWTMKWDQ-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.46
Rot. Bonds6

About butyl 4-[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)furan-2-yl]benzoate

butyl 4-[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)furan-2-yl]benzoate (PubChem CID 132590900) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is butyl 4-[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)furan-2-yl]benzoate.

Molecular Properties

Compound Namebutyl 4-[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)furan-2-yl]benzoate
PubChem CID132590900
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Namebutyl 4-[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)furan-2-yl]benzoate
SMILESCCCCOC(=O)c1ccc(-c2ccc(C3=NS(=O)(=O)c4ccccc4N3)o2)cc1
InChIInChI=1S/C22H20N2O5S/c1-2-3-14-28-22(25)16-10-8-15(9-11-16)18-12-13-19(29-18)21-23-17-6-4-5-7-20(17)30(26,27)24-21/h4-13H,2-3,14H2,1H3,(H,23,24)
InChIKeyUVIZXERWTMKWDQ-UHFFFAOYSA-N
XLogP4.46
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)furan-2-yl]benzoate with MolForge

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Related Compounds

(111C)butyl benzoate
CID 11994383
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-[5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 126069847
butyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 50872622
1,1'-biphenyl;butyl benzoate
CID 67401065
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
butyl 4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate
CID 126069321
azane;butyl 4-aminobenzoate
CID 175088613
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
butyl 4-[5-[(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 3475419

Frequently Asked Questions

What is the IUPAC name of butyl 4-[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)furan-2-yl]benzoate?
The IUPAC name of butyl 4-[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)furan-2-yl]benzoate (CID 132590900) is butyl 4-[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)furan-2-yl]benzoate.
What is the SMILES notation for butyl 4-[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)furan-2-yl]benzoate?
The canonical SMILES for butyl 4-[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)furan-2-yl]benzoate is CCCCOC(=O)c1ccc(-c2ccc(C3=NS(=O)(=O)c4ccccc4N3)o2)cc1.
What is the InChIKey of butyl 4-[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)furan-2-yl]benzoate?
The InChIKey is UVIZXERWTMKWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-2-3-14-28-22(25)16-10-8-15(9-11-16)18-12-13-19(29-18)21-23-17-6-4-5-7-20(17)30(26,27)24-21/h4-13H,2-3,14H2,1H3,(H,23,24).
What are the key properties of butyl 4-[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)furan-2-yl]benzoate?
butyl 4-[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)furan-2-yl]benzoate has a molecular weight of 424.48 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)furan-2-yl]benzoate is sourced from PubChem (CID 132590900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).