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

C17H10F6N4O2S — CID 173114877

IUPAC4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]quinoline-3-carbonitrile
SMILES[H]/N=C1\NC(=O)C\S1=C\c1ccc2ncc(C#N)c(OC(C(F)(F)F)C(F)(F)F)c2c1
InChIInChI=1S/C17H10F6N4O2S/c18-16(19,20)14(17(21,22)23)29-13-9(4-24)5-26-11-2-1-8(3-10(11)13)6-30-7-12(28)27-15(30)25/h1-3,5-6,14H,7H2,(H2,25,27,28)
InChIKeyLBRAWWLYXYZXRX-UHFFFAOYSA-N
MW448.35 g/mol
LogP3.46
Rot. Bonds3

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

4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]quinoline-3-carbonitrile (PubChem CID 173114877) has the molecular formula C17H10F6N4O2S and a molecular weight of 448.35 g/mol. Its IUPAC name is 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]quinoline-3-carbonitrile
PubChem CID173114877
Molecular FormulaC17H10F6N4O2S
Molecular Weight448.35 g/mol
Exact Mass448.04
IUPAC Name4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]quinoline-3-carbonitrile
SMILES[H]/N=C1\NC(=O)C\S1=C\c1ccc2ncc(C#N)c(OC(C(F)(F)F)C(F)(F)F)c2c1
InChIInChI=1S/C17H10F6N4O2S/c18-16(19,20)14(17(21,22)23)29-13-9(4-24)5-26-11-2-1-8(3-10(11)13)6-30-7-12(28)27-15(30)25/h1-3,5-6,14H,7H2,(H2,25,27,28)
InChIKeyLBRAWWLYXYZXRX-UHFFFAOYSA-N
XLogP3.46
TPSA98.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 53.46
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'}

Analyze 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]quinoline-3-carbonitrile with MolForge

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Related Compounds

6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile
CID 173114792
6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2-methoxyethoxy)quinoline-3-carbonitrile
CID 173114789
4-ethoxy-6-[[2-(2-hydroxy-2-phenylethyl)imino-4-oxo-1,3-thiazolidin-1-ylidene]methyl]quinoline-3-carbonitrile
CID 136639510
6-[(2-cyclopropylimino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-[2-(2-methoxyethoxy)ethoxy]quinoline-3-carbonitrile
CID 136622302
6-formyl-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile
CID 58585870
6-[(Z)-(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile
CID 87588967
6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile
CID 91160516
6-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile
CID 73009367
1-[3-cyano-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]propan-2-yl methanesulfonate
CID 173489011
6-[(2-methylsulfanyl-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile
CID 76823853
6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-butylquinoline-3-carbonitrile
CID 91273216
4-ethoxy-6-[[4-oxo-2-[[4-(trifluoromethyl)-2-pyridinyl]methylimino]-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile
CID 136658652

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]quinoline-3-carbonitrile?
The IUPAC name of 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]quinoline-3-carbonitrile (CID 173114877) is 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]quinoline-3-carbonitrile is [H]/N=C1\NC(=O)C\S1=C\c1ccc2ncc(C#N)c(OC(C(F)(F)F)C(F)(F)F)c2c1.
What is the InChIKey of 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]quinoline-3-carbonitrile?
The InChIKey is LBRAWWLYXYZXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6N4O2S/c18-16(19,20)14(17(21,22)23)29-13-9(4-24)5-26-11-2-1-8(3-10(11)13)6-30-7-12(28)27-15(30)25/h1-3,5-6,14H,7H2,(H2,25,27,28).
What are the key properties of 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]quinoline-3-carbonitrile?
4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]quinoline-3-carbonitrile has a molecular weight of 448.35 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]quinoline-3-carbonitrile is sourced from PubChem (CID 173114877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).