[2-(furan-2-carbonylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate

C16H13N3O7S — CID 135903594

IUPAC[2-(furan-2-carbonylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
SMILESO=C(COC(=O)C/N=C1\NS(=O)(=O)c2ccccc21)NC(=O)c1ccco1
InChIInChI=1S/C16H13N3O7S/c20-13(18-16(22)11-5-3-7-25-11)9-26-14(21)8-17-15-10-4-1-2-6-12(10)27(23,24)19-15/h1-7H,8-9H2,(H,17,19)(H,18,20,22)
InChIKeyNQSXWTIRIPSCSC-UHFFFAOYSA-N
MW391.36 g/mol
LogP-0.18
Rot. Bonds5

About [2-(furan-2-carbonylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate

[2-(furan-2-carbonylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate (PubChem CID 135903594) has the molecular formula C16H13N3O7S and a molecular weight of 391.36 g/mol. Its IUPAC name is [2-(furan-2-carbonylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate.

Molecular Properties

Compound Name[2-(furan-2-carbonylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
PubChem CID135903594
Molecular FormulaC16H13N3O7S
Molecular Weight391.36 g/mol
Exact Mass391.05
IUPAC Name[2-(furan-2-carbonylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
SMILESO=C(COC(=O)C/N=C1\NS(=O)(=O)c2ccccc21)NC(=O)c1ccco1
InChIInChI=1S/C16H13N3O7S/c20-13(18-16(22)11-5-3-7-25-11)9-26-14(21)8-17-15-10-4-1-2-6-12(10)27(23,24)19-15/h1-7H,8-9H2,(H,17,19)(H,18,20,22)
InChIKeyNQSXWTIRIPSCSC-UHFFFAOYSA-N
XLogP-0.18
TPSA144.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(furan-2-carbonylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]ethyl]furan-2-carboxamide
CID 135900282
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766493
[2-(azepan-1-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766524
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135850517
N-(2-aminoethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 137019837
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135737840
butyl 4-[[2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxyacetyl]amino]benzoate
CID 135925566
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766471
2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid
CID 135952298
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135798300
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766380
N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]benzamide
CID 135858581

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-carbonylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The IUPAC name of [2-(furan-2-carbonylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate (CID 135903594) is [2-(furan-2-carbonylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate.
What is the SMILES notation for [2-(furan-2-carbonylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The canonical SMILES for [2-(furan-2-carbonylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate is O=C(COC(=O)C/N=C1\NS(=O)(=O)c2ccccc21)NC(=O)c1ccco1.
What is the InChIKey of [2-(furan-2-carbonylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The InChIKey is NQSXWTIRIPSCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O7S/c20-13(18-16(22)11-5-3-7-25-11)9-26-14(21)8-17-15-10-4-1-2-6-12(10)27(23,24)19-15/h1-7H,8-9H2,(H,17,19)(H,18,20,22).
What are the key properties of [2-(furan-2-carbonylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
[2-(furan-2-carbonylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate has a molecular weight of 391.36 g/mol, XLogP of -0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-carbonylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate is sourced from PubChem (CID 135903594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).