methyl 5-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxymethyl]furan-2-carboxylate

C16H14N2O7S — CID 135766451

IUPACmethyl 5-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)C/N=C2\NS(=O)(=O)c3ccccc32)o1
InChIInChI=1S/C16H14N2O7S/c1-23-16(20)12-7-6-10(25-12)9-24-14(19)8-17-15-11-4-2-3-5-13(11)26(21,22)18-15/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyRIKPGAZASSXVRY-UHFFFAOYSA-N
MW378.36 g/mol
LogP0.85
Rot. Bonds5

About methyl 5-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxymethyl]furan-2-carboxylate

methyl 5-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxymethyl]furan-2-carboxylate (PubChem CID 135766451) has the molecular formula C16H14N2O7S and a molecular weight of 378.36 g/mol. Its IUPAC name is methyl 5-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxymethyl]furan-2-carboxylate
PubChem CID135766451
Molecular FormulaC16H14N2O7S
Molecular Weight378.36 g/mol
Exact Mass378.05
IUPAC Namemethyl 5-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)C/N=C2\NS(=O)(=O)c3ccccc32)o1
InChIInChI=1S/C16H14N2O7S/c1-23-16(20)12-7-6-10(25-12)9-24-14(19)8-17-15-11-4-2-3-5-13(11)26(21,22)18-15/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyRIKPGAZASSXVRY-UHFFFAOYSA-N
XLogP0.85
TPSA124.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 5-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxymethyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 3-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoyloxymethyl]benzoate
CID 135909020
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766471
(2-oxo-2-piperidin-1-ylethyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766589
(4-amino-3-cyano-2-oxopent-3-enyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135447933
(4-fluorophenyl)methyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925649
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135569909
butyl 4-[[2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxyacetyl]amino]benzoate
CID 135925566
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135464086
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766445
methyl (3S)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-(4-hydroxyphenyl)butanoate
CID 136595770
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methylpropanoate
CID 135404021
3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]-methylamino]propanoic acid
CID 136929273

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxymethyl]furan-2-carboxylate (CID 135766451) is methyl 5-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxymethyl]furan-2-carboxylate is COC(=O)c1ccc(COC(=O)C/N=C2\NS(=O)(=O)c3ccccc32)o1.
What is the InChIKey of methyl 5-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxymethyl]furan-2-carboxylate?
The InChIKey is RIKPGAZASSXVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O7S/c1-23-16(20)12-7-6-10(25-12)9-24-14(19)8-17-15-11-4-2-3-5-13(11)26(21,22)18-15/h2-7H,8-9H2,1H3,(H,17,18).
What are the key properties of methyl 5-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxymethyl]furan-2-carboxylate?
methyl 5-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxymethyl]furan-2-carboxylate has a molecular weight of 378.36 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 135766451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).