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

C15H13F3N2O3S — CID 2821407

IUPAC(propan-2-ylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate
SMILESCC(C)=NOC(=O)c1ccc(CSc2ccc(C(F)(F)F)cn2)o1
InChIInChI=1S/C15H13F3N2O3S/c1-9(2)20-23-14(21)12-5-4-11(22-12)8-24-13-6-3-10(7-19-13)15(16,17)18/h3-7H,8H2,1-2H3
InChIKeyRCAWLMRCICGCTI-UHFFFAOYSA-N
MW358.34 g/mol
LogP4.54
Rot. Bonds5

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

(propan-2-ylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 2821407) has the molecular formula C15H13F3N2O3S and a molecular weight of 358.34 g/mol. Its IUPAC name is (propan-2-ylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Name(propan-2-ylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate
PubChem CID2821407
Molecular FormulaC15H13F3N2O3S
Molecular Weight358.34 g/mol
Exact Mass358.06
IUPAC Name(propan-2-ylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate
SMILESCC(C)=NOC(=O)c1ccc(CSc2ccc(C(F)(F)F)cn2)o1
InChIInChI=1S/C15H13F3N2O3S/c1-9(2)20-23-14(21)12-5-4-11(22-12)8-24-13-6-3-10(7-19-13)15(16,17)18/h3-7H,8H2,1-2H3
InChIKeyRCAWLMRCICGCTI-UHFFFAOYSA-N
XLogP4.54
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 54.54
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 (propan-2-ylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of (propan-2-ylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate (CID 2821407) is (propan-2-ylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for (propan-2-ylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for (propan-2-ylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate is CC(C)=NOC(=O)c1ccc(CSc2ccc(C(F)(F)F)cn2)o1.
What is the InChIKey of (propan-2-ylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is RCAWLMRCICGCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3S/c1-9(2)20-23-14(21)12-5-4-11(22-12)8-24-13-6-3-10(7-19-13)15(16,17)18/h3-7H,8H2,1-2H3.
What are the key properties of (propan-2-ylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate?
(propan-2-ylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 358.34 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 2821407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).