N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenylsulfanylacetamide

C13H11N3O4S — CID 100801815

IUPACN-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H11N3O4S/c17-12(9-21-11-4-2-1-3-5-11)15-14-8-10-6-7-13(20-10)16(18)19/h1-8H,9H2,(H,15,17)/b14-8+
InChIKeyYWWORUWNXGZPPO-RIYZIHGNSA-N
MW305.31 g/mol
LogP2.43
Rot. Bonds6

About N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenylsulfanylacetamide

N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenylsulfanylacetamide (PubChem CID 100801815) has the molecular formula C13H11N3O4S and a molecular weight of 305.31 g/mol. Its IUPAC name is N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenylsulfanylacetamide
PubChem CID100801815
Molecular FormulaC13H11N3O4S
Molecular Weight305.31 g/mol
Exact Mass305.05
IUPAC NameN-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H11N3O4S/c17-12(9-21-11-4-2-1-3-5-11)15-14-8-10-6-7-13(20-10)16(18)19/h1-8H,9H2,(H,15,17)/b14-8+
InChIKeyYWWORUWNXGZPPO-RIYZIHGNSA-N
XLogP2.43
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-nitrofuran-2-yl)methylideneamino]-3-phenylpropanamide
CID 913455
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenoxyacetamide
CID 6322955
N-[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6893438
N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 569827
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 6910728
2-(2-fluorophenoxy)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 6911035
ethyl N-[(1S)-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 126007169
2-(2-nitrophenyl)-N-[(5-phenylsulfanylfuran-2-yl)methylideneamino]acetamide
CID 3615840
[(E)-(5-nitrofuran-2-yl)methylideneamino]urea;phosphoric acid
CID 139205306
2-hydroxyethyl N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]carbamate
CID 6433366
N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]morpholine-4-carboxamide
CID 6444719
2-[2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]benzoic acid
CID 3584414

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenylsulfanylacetamide?
The IUPAC name of N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenylsulfanylacetamide (CID 100801815) is N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenylsulfanylacetamide is O=C(CSc1ccccc1)N/N=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenylsulfanylacetamide?
The InChIKey is YWWORUWNXGZPPO-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H11N3O4S/c17-12(9-21-11-4-2-1-3-5-11)15-14-8-10-6-7-13(20-10)16(18)19/h1-8H,9H2,(H,15,17)/b14-8+.
What are the key properties of N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenylsulfanylacetamide?
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenylsulfanylacetamide has a molecular weight of 305.31 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenylsulfanylacetamide is sourced from PubChem (CID 100801815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).