2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-nitrophenolate

C15H10ClF3N3O3S- — CID 7666798

IUPAC2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-nitrophenolate
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N/CCSc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C15H11ClF3N3O3S/c16-12-6-10(15(17,18)19)8-21-14(12)26-4-3-20-7-9-5-11(22(24)25)1-2-13(9)23/h1-2,5-8,23H,3-4H2/p-1/b20-7+
InChIKeyZVKZSDFNRZDDBP-IFRROFPPSA-M
MW404.78 g/mol
LogP3.95
Rot. Bonds6

About 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-nitrophenolate

2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-nitrophenolate (PubChem CID 7666798) has the molecular formula C15H10ClF3N3O3S- and a molecular weight of 404.78 g/mol. Its IUPAC name is 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-nitrophenolate
PubChem CID7666798
Molecular FormulaC15H10ClF3N3O3S-
Molecular Weight404.78 g/mol
Exact Mass404.01
IUPAC Name2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-nitrophenolate
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N/CCSc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C15H11ClF3N3O3S/c16-12-6-10(15(17,18)19)8-21-14(12)26-4-3-20-7-9-5-11(22(24)25)1-2-13(9)23/h1-2,5-8,23H,3-4H2/p-1/b20-7+
InChIKeyZVKZSDFNRZDDBP-IFRROFPPSA-M
XLogP3.95
TPSA91.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.78
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-nitrophenolate?
The IUPAC name of 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-nitrophenolate (CID 7666798) is 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-nitrophenolate.
What is the SMILES notation for 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-nitrophenolate?
The canonical SMILES for 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-nitrophenolate is O=[N+]([O-])c1ccc([O-])c(/C=N/CCSc2ncc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-nitrophenolate?
The InChIKey is ZVKZSDFNRZDDBP-IFRROFPPSA-M. The full InChI is InChI=1S/C15H11ClF3N3O3S/c16-12-6-10(15(17,18)19)8-21-14(12)26-4-3-20-7-9-5-11(22(24)25)1-2-13(9)23/h1-2,5-8,23H,3-4H2/p-1/b20-7+.
What are the key properties of 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-nitrophenolate?
2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-nitrophenolate has a molecular weight of 404.78 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-nitrophenolate is sourced from PubChem (CID 7666798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).