N-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]ethyl]furan-2-carboxamide

C17H18N4O5S — CID 135900282

IUPACN-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]ethyl]furan-2-carboxamide
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)NCCNC(=O)c1ccco1
InChIInChI=1S/C17H18N4O5S/c22-15(18-9-10-20-17(23)13-5-3-11-26-13)7-8-19-16-12-4-1-2-6-14(12)27(24,25)21-16/h1-6,11H,7-10H2,(H,18,22)(H,19,21)(H,20,23)
InChIKeyVAGTXNYZUSSSMV-UHFFFAOYSA-N
MW390.42 g/mol
LogP0.25
Rot. Bonds7

About N-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]ethyl]furan-2-carboxamide

N-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]ethyl]furan-2-carboxamide (PubChem CID 135900282) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is N-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]ethyl]furan-2-carboxamide
PubChem CID135900282
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC NameN-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]ethyl]furan-2-carboxamide
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)NCCNC(=O)c1ccco1
InChIInChI=1S/C17H18N4O5S/c22-15(18-9-10-20-17(23)13-5-3-11-26-13)7-8-19-16-12-4-1-2-6-14(12)27(24,25)21-16/h1-6,11H,7-10H2,(H,18,22)(H,19,21)(H,20,23)
InChIKeyVAGTXNYZUSSSMV-UHFFFAOYSA-N
XLogP0.25
TPSA129.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide
CID 135976908
[2-(furan-2-carbonylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135903594
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide
CID 135673913
N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]benzamide
CID 135858581
N-[2-(tert-butylamino)-2-oxoethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135850684
N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-2-methylpropanehydrazide
CID 135926631
N-(2-aminoethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 137019837
N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135783882
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135583031
N-[2-[(2-chloroacetyl)amino]ethyl]furan-2-carboxamide
CID 108571159
N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135678152
N-[2-(3-aminopropanoylamino)ethyl]furan-2-carboxamide;hydrochloride
CID 119278257

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]ethyl]furan-2-carboxamide (CID 135900282) is N-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]ethyl]furan-2-carboxamide is O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)NCCNC(=O)c1ccco1.
What is the InChIKey of N-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]ethyl]furan-2-carboxamide?
The InChIKey is VAGTXNYZUSSSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5S/c22-15(18-9-10-20-17(23)13-5-3-11-26-13)7-8-19-16-12-4-1-2-6-14(12)27(24,25)21-16/h1-6,11H,7-10H2,(H,18,22)(H,19,21)(H,20,23).
What are the key properties of N-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]ethyl]furan-2-carboxamide?
N-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]ethyl]furan-2-carboxamide has a molecular weight of 390.42 g/mol, XLogP of 0.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 135900282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).