[(E)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate

C16H13FN2O4S — CID 59509821

IUPAC[(E)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate
SMILESCC(=O)O/N=C(\C)c1ccc(Sc2ccc([N+](=O)[O-])cc2)c(F)c1
InChIInChI=1S/C16H13FN2O4S/c1-10(18-23-11(2)20)12-3-8-16(15(17)9-12)24-14-6-4-13(5-7-14)19(21)22/h3-9H,1-2H3/b18-10+
InChIKeyYSEHEDDVODJOEZ-VCHYOVAHSA-N
MW348.36 g/mol
LogP4.17
Rot. Bonds5

About [(E)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate

[(E)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate (PubChem CID 59509821) has the molecular formula C16H13FN2O4S and a molecular weight of 348.36 g/mol. Its IUPAC name is [(E)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate
PubChem CID59509821
Molecular FormulaC16H13FN2O4S
Molecular Weight348.36 g/mol
Exact Mass348.06
IUPAC Name[(E)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate
SMILESCC(=O)O/N=C(\C)c1ccc(Sc2ccc([N+](=O)[O-])cc2)c(F)c1
InChIInChI=1S/C16H13FN2O4S/c1-10(18-23-11(2)20)12-3-8-16(15(17)9-12)24-14-6-4-13(5-7-14)19(21)22/h3-9H,1-2H3/b18-10+
InChIKeyYSEHEDDVODJOEZ-VCHYOVAHSA-N
XLogP4.17
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 54.17
H-Bond Donors ≤ 50
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': '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-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate?
The IUPAC name of [(E)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate (CID 59509821) is [(E)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate.
What is the SMILES notation for [(E)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate?
The canonical SMILES for [(E)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate is CC(=O)O/N=C(\C)c1ccc(Sc2ccc([N+](=O)[O-])cc2)c(F)c1.
What is the InChIKey of [(E)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate?
The InChIKey is YSEHEDDVODJOEZ-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H13FN2O4S/c1-10(18-23-11(2)20)12-3-8-16(15(17)9-12)24-14-6-4-13(5-7-14)19(21)22/h3-9H,1-2H3/b18-10+.
What are the key properties of [(E)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate?
[(E)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate has a molecular weight of 348.36 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate is sourced from PubChem (CID 59509821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).