(benzhydrylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate

C25H17F3N2O3S — CID 2821432

IUPAC(benzhydrylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate
SMILESO=C(ON=C(c1ccccc1)c1ccccc1)c1ccc(CSc2ccc(C(F)(F)F)cn2)o1
InChIInChI=1S/C25H17F3N2O3S/c26-25(27,28)19-11-14-22(29-15-19)34-16-20-12-13-21(32-20)24(31)33-30-23(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15H,16H2
InChIKeyLNNPMWQMGREOFH-UHFFFAOYSA-N
MW482.48 g/mol
LogP6.60
Rot. Bonds7

About (benzhydrylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate

(benzhydrylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 2821432) has the molecular formula C25H17F3N2O3S and a molecular weight of 482.48 g/mol. Its IUPAC name is (benzhydrylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Name(benzhydrylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate
PubChem CID2821432
Molecular FormulaC25H17F3N2O3S
Molecular Weight482.48 g/mol
Exact Mass482.09
IUPAC Name(benzhydrylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate
SMILESO=C(ON=C(c1ccccc1)c1ccccc1)c1ccc(CSc2ccc(C(F)(F)F)cn2)o1
InChIInChI=1S/C25H17F3N2O3S/c26-25(27,28)19-11-14-22(29-15-19)34-16-20-12-13-21(32-20)24(31)33-30-23(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15H,16H2
InChIKeyLNNPMWQMGREOFH-UHFFFAOYSA-N
XLogP6.60
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.48
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (benzhydrylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of (benzhydrylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate (CID 2821432) is (benzhydrylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for (benzhydrylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for (benzhydrylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate is O=C(ON=C(c1ccccc1)c1ccccc1)c1ccc(CSc2ccc(C(F)(F)F)cn2)o1.
What is the InChIKey of (benzhydrylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is LNNPMWQMGREOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2O3S/c26-25(27,28)19-11-14-22(29-15-19)34-16-20-12-13-21(32-20)24(31)33-30-23(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15H,16H2.
What are the key properties of (benzhydrylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate?
(benzhydrylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 482.48 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (benzhydrylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 2821432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).