[(E)-1-[4-(2-cyano-4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate

C17H13N3O4S — CID 59509819

IUPAC[(E)-1-[4-(2-cyano-4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate
SMILESCC(=O)O/N=C(\C)c1ccc(Sc2ccc([N+](=O)[O-])cc2C#N)cc1
InChIInChI=1S/C17H13N3O4S/c1-11(19-24-12(2)21)13-3-6-16(7-4-13)25-17-8-5-15(20(22)23)9-14(17)10-18/h3-9H,1-2H3/b19-11+
InChIKeyGODXRLARFLOXTO-YBFXNURJSA-N
MW355.38 g/mol
LogP3.90
Rot. Bonds5

About [(E)-1-[4-(2-cyano-4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate

[(E)-1-[4-(2-cyano-4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate (PubChem CID 59509819) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is [(E)-1-[4-(2-cyano-4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1-[4-(2-cyano-4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate
PubChem CID59509819
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name[(E)-1-[4-(2-cyano-4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate
SMILESCC(=O)O/N=C(\C)c1ccc(Sc2ccc([N+](=O)[O-])cc2C#N)cc1
InChIInChI=1S/C17H13N3O4S/c1-11(19-24-12(2)21)13-3-6-16(7-4-13)25-17-8-5-15(20(22)23)9-14(17)10-18/h3-9H,1-2H3/b19-11+
InChIKeyGODXRLARFLOXTO-YBFXNURJSA-N
XLogP3.90
TPSA105.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-[4-(2-cyano-4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate?
The IUPAC name of [(E)-1-[4-(2-cyano-4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate (CID 59509819) is [(E)-1-[4-(2-cyano-4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate.
What is the SMILES notation for [(E)-1-[4-(2-cyano-4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate?
The canonical SMILES for [(E)-1-[4-(2-cyano-4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate is CC(=O)O/N=C(\C)c1ccc(Sc2ccc([N+](=O)[O-])cc2C#N)cc1.
What is the InChIKey of [(E)-1-[4-(2-cyano-4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate?
The InChIKey is GODXRLARFLOXTO-YBFXNURJSA-N. The full InChI is InChI=1S/C17H13N3O4S/c1-11(19-24-12(2)21)13-3-6-16(7-4-13)25-17-8-5-15(20(22)23)9-14(17)10-18/h3-9H,1-2H3/b19-11+.
What are the key properties of [(E)-1-[4-(2-cyano-4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate?
[(E)-1-[4-(2-cyano-4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate has a molecular weight of 355.38 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[4-(2-cyano-4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate is sourced from PubChem (CID 59509819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).