methyl 3-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoyloxymethyl]benzoate

C20H20N2O6S — CID 135909020

IUPACmethyl 3-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoyloxymethyl]benzoate
SMILESCOC(=O)c1cccc(COC(=O)CCC/N=C2\NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C20H20N2O6S/c1-27-20(24)15-7-4-6-14(12-15)13-28-18(23)10-5-11-21-19-16-8-2-3-9-17(16)29(25,26)22-19/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,21,22)
InChIKeyQBINCGNSSASQAN-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.04
Rot. Bonds7

About methyl 3-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoyloxymethyl]benzoate

methyl 3-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoyloxymethyl]benzoate (PubChem CID 135909020) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is methyl 3-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoyloxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoyloxymethyl]benzoate
PubChem CID135909020
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Namemethyl 3-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoyloxymethyl]benzoate
SMILESCOC(=O)c1cccc(COC(=O)CCC/N=C2\NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C20H20N2O6S/c1-27-20(24)15-7-4-6-14(12-15)13-28-18(23)10-5-11-21-19-16-8-2-3-9-17(16)29(25,26)22-19/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,21,22)
InChIKeyQBINCGNSSASQAN-UHFFFAOYSA-N
XLogP2.04
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoyloxymethyl]benzoate with MolForge

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Related Compounds

(4-fluorophenyl)methyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925649
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-methoxyphenyl)methyl]butanamide
CID 135623909
naphthalen-1-ylmethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925632
(4-bromo-2-fluorophenyl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 135555681
[2-(4-butylphenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 135935017
3-[[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]methyl]-N-methylbenzamide
CID 135900292
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide
CID 135976908
ethyl 3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxy]benzoate
CID 135795623
methyl 3-(3-phenylpropanoyloxymethyl)benzoate
CID 78759984
(2-oxo-1,2-diphenylethyl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 135920879
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 135858352
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-methylbenzoate
CID 143285462

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoyloxymethyl]benzoate?
The IUPAC name of methyl 3-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoyloxymethyl]benzoate (CID 135909020) is methyl 3-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoyloxymethyl]benzoate.
What is the SMILES notation for methyl 3-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoyloxymethyl]benzoate?
The canonical SMILES for methyl 3-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoyloxymethyl]benzoate is COC(=O)c1cccc(COC(=O)CCC/N=C2\NS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of methyl 3-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoyloxymethyl]benzoate?
The InChIKey is QBINCGNSSASQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-27-20(24)15-7-4-6-14(12-15)13-28-18(23)10-5-11-21-19-16-8-2-3-9-17(16)29(25,26)22-19/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,21,22).
What are the key properties of methyl 3-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoyloxymethyl]benzoate?
methyl 3-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoyloxymethyl]benzoate has a molecular weight of 416.46 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoyloxymethyl]benzoate is sourced from PubChem (CID 135909020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).