6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile

C16H11F3N4O2S — CID 173114792

IUPAC6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile
SMILES[H]/N=C1\NC(=O)C\S1=C\c1ccc2ncc(C#N)c(OCC(F)(F)F)c2c1
InChIInChI=1S/C16H11F3N4O2S/c17-16(18,19)8-25-14-10(4-20)5-22-12-2-1-9(3-11(12)14)6-26-7-13(24)23-15(26)21/h1-3,5-6H,7-8H2,(H2,21,23,24)
InChIKeyJAZFTRGDXRERFS-UHFFFAOYSA-N
MW380.35 g/mol
LogP2.53
Rot. Bonds3

About 6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile

6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile (PubChem CID 173114792) has the molecular formula C16H11F3N4O2S and a molecular weight of 380.35 g/mol. Its IUPAC name is 6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile
PubChem CID173114792
Molecular FormulaC16H11F3N4O2S
Molecular Weight380.35 g/mol
Exact Mass380.06
IUPAC Name6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile
SMILES[H]/N=C1\NC(=O)C\S1=C\c1ccc2ncc(C#N)c(OCC(F)(F)F)c2c1
InChIInChI=1S/C16H11F3N4O2S/c17-16(18,19)8-25-14-10(4-20)5-22-12-2-1-9(3-11(12)14)6-26-7-13(24)23-15(26)21/h1-3,5-6H,7-8H2,(H2,21,23,24)
InChIKeyJAZFTRGDXRERFS-UHFFFAOYSA-N
XLogP2.53
TPSA98.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile?
The IUPAC name of 6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile (CID 173114792) is 6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile.
What is the SMILES notation for 6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile?
The canonical SMILES for 6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile is [H]/N=C1\NC(=O)C\S1=C\c1ccc2ncc(C#N)c(OCC(F)(F)F)c2c1.
What is the InChIKey of 6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile?
The InChIKey is JAZFTRGDXRERFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O2S/c17-16(18,19)8-25-14-10(4-20)5-22-12-2-1-9(3-11(12)14)6-26-7-13(24)23-15(26)21/h1-3,5-6H,7-8H2,(H2,21,23,24).
What are the key properties of 6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile?
6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile has a molecular weight of 380.35 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 173114792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).