N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-fluorophenyl)sulfanylacetamide

C16H13Cl2FN2O2S — CID 135582588

IUPACN-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-fluorophenyl)sulfanylacetamide
SMILESC/C(=N\NC(=O)CSc1ccccc1F)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C16H13Cl2FN2O2S/c1-9(11-6-10(17)7-12(18)16(11)23)20-21-15(22)8-24-14-5-3-2-4-13(14)19/h2-7,23H,8H2,1H3,(H,21,22)/b20-9+
InChIKeyZHGZHBFSLLGDHW-AWQFTUOYSA-N
MW387.26 g/mol
LogP4.47
Rot. Bonds5

About N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-fluorophenyl)sulfanylacetamide

N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-fluorophenyl)sulfanylacetamide (PubChem CID 135582588) has the molecular formula C16H13Cl2FN2O2S and a molecular weight of 387.26 g/mol. Its IUPAC name is N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-fluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-fluorophenyl)sulfanylacetamide
PubChem CID135582588
Molecular FormulaC16H13Cl2FN2O2S
Molecular Weight387.26 g/mol
Exact Mass386.01
IUPAC NameN-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-fluorophenyl)sulfanylacetamide
SMILESC/C(=N\NC(=O)CSc1ccccc1F)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C16H13Cl2FN2O2S/c1-9(11-6-10(17)7-12(18)16(11)23)20-21-15(22)8-24-14-5-3-2-4-13(14)19/h2-7,23H,8H2,1H3,(H,21,22)/b20-9+
InChIKeyZHGZHBFSLLGDHW-AWQFTUOYSA-N
XLogP4.47
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-fluorophenyl)sulfanylacetamide?
The IUPAC name of N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-fluorophenyl)sulfanylacetamide (CID 135582588) is N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-fluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-fluorophenyl)sulfanylacetamide?
The canonical SMILES for N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-fluorophenyl)sulfanylacetamide is C/C(=N\NC(=O)CSc1ccccc1F)c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-fluorophenyl)sulfanylacetamide?
The InChIKey is ZHGZHBFSLLGDHW-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H13Cl2FN2O2S/c1-9(11-6-10(17)7-12(18)16(11)23)20-21-15(22)8-24-14-5-3-2-4-13(14)19/h2-7,23H,8H2,1H3,(H,21,22)/b20-9+.
What are the key properties of N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-fluorophenyl)sulfanylacetamide?
N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-fluorophenyl)sulfanylacetamide has a molecular weight of 387.26 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-fluorophenyl)sulfanylacetamide is sourced from PubChem (CID 135582588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).