6-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)quinoline-3-carbonitrile

C17H8F6N4O2S — CID 11669484

IUPAC6-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc(/C=C3\SC(N)=NC3=O)cc2c1OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H8F6N4O2S/c18-16(19,20)14(17(21,22)23)29-12-8(5-24)6-26-10-2-1-7(3-9(10)12)4-11-13(28)27-15(25)30-11/h1-4,6,14H,(H2,25,27,28)/b11-4-
InChIKeyDTKIDAHFNIRJHG-WCIBSUBMSA-N
MW446.33 g/mol
LogP3.91
Rot. Bonds3

About 6-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)quinoline-3-carbonitrile

6-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)quinoline-3-carbonitrile (PubChem CID 11669484) has the molecular formula C17H8F6N4O2S and a molecular weight of 446.33 g/mol. Its IUPAC name is 6-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)quinoline-3-carbonitrile
PubChem CID11669484
Molecular FormulaC17H8F6N4O2S
Molecular Weight446.33 g/mol
Exact Mass446.03
IUPAC Name6-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc(/C=C3\SC(N)=NC3=O)cc2c1OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H8F6N4O2S/c18-16(19,20)14(17(21,22)23)29-12-8(5-24)6-26-10-2-1-7(3-9(10)12)4-11-13(28)27-15(25)30-11/h1-4,6,14H,(H2,25,27,28)/b11-4-
InChIKeyDTKIDAHFNIRJHG-WCIBSUBMSA-N
XLogP3.91
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)quinoline-3-carbonitrile?
The IUPAC name of 6-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)quinoline-3-carbonitrile (CID 11669484) is 6-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)quinoline-3-carbonitrile.
What is the SMILES notation for 6-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)quinoline-3-carbonitrile?
The canonical SMILES for 6-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)quinoline-3-carbonitrile is N#Cc1cnc2ccc(/C=C3\SC(N)=NC3=O)cc2c1OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 6-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)quinoline-3-carbonitrile?
The InChIKey is DTKIDAHFNIRJHG-WCIBSUBMSA-N. The full InChI is InChI=1S/C17H8F6N4O2S/c18-16(19,20)14(17(21,22)23)29-12-8(5-24)6-26-10-2-1-7(3-9(10)12)4-11-13(28)27-15(25)30-11/h1-4,6,14H,(H2,25,27,28)/b11-4-.
What are the key properties of 6-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)quinoline-3-carbonitrile?
6-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)quinoline-3-carbonitrile has a molecular weight of 446.33 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)quinoline-3-carbonitrile is sourced from PubChem (CID 11669484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).