2-[[(8Z)-7-imino-8-[2-imino-2-(1,3-oxazol-2-yl)ethylidene]-6-thia-4-azaspiro[2.5]oct-4-en-5-yl]sulfanylmethyl]-5-(trifluoromethyl)pyridine-3-carbonitrile

C19H13F3N6OS2 — CID 178014619

IUPAC2-[[(8Z)-7-imino-8-[2-imino-2-(1,3-oxazol-2-yl)ethylidene]-6-thia-4-azaspiro[2.5]oct-4-en-5-yl]sulfanylmethyl]-5-(trifluoromethyl)pyridine-3-carbonitrile
SMILES[H]/N=C1\SC(SCc2ncc(C(F)(F)F)cc2C#N)=NC2(CC2)\C1=C\C(=N\[H])c1ncco1
InChIInChI=1S/C19H13F3N6OS2/c20-19(21,22)11-5-10(7-23)14(27-8-11)9-30-17-28-18(1-2-18)12(15(25)31-17)6-13(24)16-26-3-4-29-16/h3-6,8,24-25H,1-2,9H2/b12-6+,24-13-,25-15-
InChIKeyQUXJRRBCVUGYOO-IKWFQZIMSA-N
MW462.48 g/mol
LogP4.80
Rot. Bonds4

About 2-[[(8Z)-7-imino-8-[2-imino-2-(1,3-oxazol-2-yl)ethylidene]-6-thia-4-azaspiro[2.5]oct-4-en-5-yl]sulfanylmethyl]-5-(trifluoromethyl)pyridine-3-carbonitrile

2-[[(8Z)-7-imino-8-[2-imino-2-(1,3-oxazol-2-yl)ethylidene]-6-thia-4-azaspiro[2.5]oct-4-en-5-yl]sulfanylmethyl]-5-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 178014619) has the molecular formula C19H13F3N6OS2 and a molecular weight of 462.48 g/mol. Its IUPAC name is 2-[[(8Z)-7-imino-8-[2-imino-2-(1,3-oxazol-2-yl)ethylidene]-6-thia-4-azaspiro[2.5]oct-4-en-5-yl]sulfanylmethyl]-5-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[(8Z)-7-imino-8-[2-imino-2-(1,3-oxazol-2-yl)ethylidene]-6-thia-4-azaspiro[2.5]oct-4-en-5-yl]sulfanylmethyl]-5-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID178014619
Molecular FormulaC19H13F3N6OS2
Molecular Weight462.48 g/mol
Exact Mass462.05
IUPAC Name2-[[(8Z)-7-imino-8-[2-imino-2-(1,3-oxazol-2-yl)ethylidene]-6-thia-4-azaspiro[2.5]oct-4-en-5-yl]sulfanylmethyl]-5-(trifluoromethyl)pyridine-3-carbonitrile
SMILES[H]/N=C1\SC(SCc2ncc(C(F)(F)F)cc2C#N)=NC2(CC2)\C1=C\C(=N\[H])c1ncco1
InChIInChI=1S/C19H13F3N6OS2/c20-19(21,22)11-5-10(7-23)14(27-8-11)9-30-17-28-18(1-2-18)12(15(25)31-17)6-13(24)16-26-3-4-29-16/h3-6,8,24-25H,1-2,9H2/b12-6+,24-13-,25-15-
InChIKeyQUXJRRBCVUGYOO-IKWFQZIMSA-N
XLogP4.80
TPSA122.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[(8Z)-7-imino-8-[2-imino-2-(1,3-oxazol-2-yl)ethylidene]-6-thia-4-azaspiro[2.5]oct-4-en-5-yl]sulfanylmethyl]-5-(trifluoromethyl)pyridine-3-carbonitrile with MolForge

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Related Compounds

5-amino-3-(1,3-oxazol-2-yl)-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2H-pyrazine-2-carbonitrile
CID 121351450
2-(1,3-Oxazol-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 106922353
3-(1,3-Oxazol-2-ylsulfanylmethyl)pyridine-2-carbonitrile
CID 106922511
4-(1,3-Oxazol-2-ylsulfanylmethyl)pyridine-2-carbonitrile
CID 106922512

Frequently Asked Questions

What is the IUPAC name of 2-[[(8Z)-7-imino-8-[2-imino-2-(1,3-oxazol-2-yl)ethylidene]-6-thia-4-azaspiro[2.5]oct-4-en-5-yl]sulfanylmethyl]-5-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[[(8Z)-7-imino-8-[2-imino-2-(1,3-oxazol-2-yl)ethylidene]-6-thia-4-azaspiro[2.5]oct-4-en-5-yl]sulfanylmethyl]-5-(trifluoromethyl)pyridine-3-carbonitrile (CID 178014619) is 2-[[(8Z)-7-imino-8-[2-imino-2-(1,3-oxazol-2-yl)ethylidene]-6-thia-4-azaspiro[2.5]oct-4-en-5-yl]sulfanylmethyl]-5-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[(8Z)-7-imino-8-[2-imino-2-(1,3-oxazol-2-yl)ethylidene]-6-thia-4-azaspiro[2.5]oct-4-en-5-yl]sulfanylmethyl]-5-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[[(8Z)-7-imino-8-[2-imino-2-(1,3-oxazol-2-yl)ethylidene]-6-thia-4-azaspiro[2.5]oct-4-en-5-yl]sulfanylmethyl]-5-(trifluoromethyl)pyridine-3-carbonitrile is [H]/N=C1\SC(SCc2ncc(C(F)(F)F)cc2C#N)=NC2(CC2)\C1=C\C(=N\[H])c1ncco1.
What is the InChIKey of 2-[[(8Z)-7-imino-8-[2-imino-2-(1,3-oxazol-2-yl)ethylidene]-6-thia-4-azaspiro[2.5]oct-4-en-5-yl]sulfanylmethyl]-5-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is QUXJRRBCVUGYOO-IKWFQZIMSA-N. The full InChI is InChI=1S/C19H13F3N6OS2/c20-19(21,22)11-5-10(7-23)14(27-8-11)9-30-17-28-18(1-2-18)12(15(25)31-17)6-13(24)16-26-3-4-29-16/h3-6,8,24-25H,1-2,9H2/b12-6+,24-13-,25-15-.
What are the key properties of 2-[[(8Z)-7-imino-8-[2-imino-2-(1,3-oxazol-2-yl)ethylidene]-6-thia-4-azaspiro[2.5]oct-4-en-5-yl]sulfanylmethyl]-5-(trifluoromethyl)pyridine-3-carbonitrile?
2-[[(8Z)-7-imino-8-[2-imino-2-(1,3-oxazol-2-yl)ethylidene]-6-thia-4-azaspiro[2.5]oct-4-en-5-yl]sulfanylmethyl]-5-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 462.48 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8Z)-7-imino-8-[2-imino-2-(1,3-oxazol-2-yl)ethylidene]-6-thia-4-azaspiro[2.5]oct-4-en-5-yl]sulfanylmethyl]-5-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 178014619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).