ethyl 3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxy]benzoate

C19H18N2O6S — CID 135795623

IUPACethyl 3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxy]benzoate
SMILESCCOC(=O)c1cccc(OC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C19H18N2O6S/c1-2-26-19(23)13-6-5-7-14(12-13)27-17(22)10-11-20-18-15-8-3-4-9-16(15)28(24,25)21-18/h3-9,12H,2,10-11H2,1H3,(H,20,21)
InChIKeyYPHBVBKUGPSBDA-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.90
Rot. Bonds6

About ethyl 3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxy]benzoate

ethyl 3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxy]benzoate (PubChem CID 135795623) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is ethyl 3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxy]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxy]benzoate
PubChem CID135795623
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Nameethyl 3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxy]benzoate
SMILESCCOC(=O)c1cccc(OC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C19H18N2O6S/c1-2-26-19(23)13-6-5-7-14(12-13)27-17(22)10-11-20-18-15-8-3-4-9-16(15)28(24,25)21-18/h3-9,12H,2,10-11H2,1H3,(H,20,21)
InChIKeyYPHBVBKUGPSBDA-UHFFFAOYSA-N
XLogP1.90
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3,5-dimethoxybenzoate
CID 135428340
(1-oxo-1-phenylpropan-2-yl) 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135886742
3-methylbutyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135935777
methyl 3-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoyloxymethyl]benzoate
CID 135909020
[2-(2,5-diethylphenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135889373
propyl 4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]benzoate
CID 135995519
(1,3-dioxoisoindol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135714227
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 136701382
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135920859
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methylpropanoate
CID 135404021
N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]-3-methoxybenzamide
CID 135858537

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxy]benzoate?
The IUPAC name of ethyl 3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxy]benzoate (CID 135795623) is ethyl 3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxy]benzoate.
What is the SMILES notation for ethyl 3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxy]benzoate?
The canonical SMILES for ethyl 3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxy]benzoate is CCOC(=O)c1cccc(OC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of ethyl 3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxy]benzoate?
The InChIKey is YPHBVBKUGPSBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-2-26-19(23)13-6-5-7-14(12-13)27-17(22)10-11-20-18-15-8-3-4-9-16(15)28(24,25)21-18/h3-9,12H,2,10-11H2,1H3,(H,20,21).
What are the key properties of ethyl 3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxy]benzoate?
ethyl 3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxy]benzoate has a molecular weight of 402.43 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxy]benzoate is sourced from PubChem (CID 135795623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).