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

C16H9F3N4O2S — CID 11581652

IUPAC6-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc(/C=C3\SC(N)=NC3=O)cc2c1OCC(F)(F)F
InChIInChI=1S/C16H9F3N4O2S/c17-16(18,19)7-25-13-9(5-20)6-22-11-2-1-8(3-10(11)13)4-12-14(24)23-15(21)26-12/h1-4,6H,7H2,(H2,21,23,24)/b12-4-
InChIKeyURERXXTWMIDXJV-QCDXTXTGSA-N
MW378.34 g/mol
LogP2.98
Rot. Bonds3

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

6-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile (PubChem CID 11581652) has the molecular formula C16H9F3N4O2S and a molecular weight of 378.34 g/mol. Its IUPAC name is 6-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile
PubChem CID11581652
Molecular FormulaC16H9F3N4O2S
Molecular Weight378.34 g/mol
Exact Mass378.04
IUPAC Name6-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc(/C=C3\SC(N)=NC3=O)cc2c1OCC(F)(F)F
InChIInChI=1S/C16H9F3N4O2S/c17-16(18,19)7-25-13-9(5-20)6-22-11-2-1-8(3-10(11)13)4-12-14(24)23-15(21)26-12/h1-4,6H,7H2,(H2,21,23,24)/b12-4-
InChIKeyURERXXTWMIDXJV-QCDXTXTGSA-N
XLogP2.98
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 52.98
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-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile?
The IUPAC name of 6-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile (CID 11581652) is 6-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile.
What is the SMILES notation for 6-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile?
The canonical SMILES for 6-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile is N#Cc1cnc2ccc(/C=C3\SC(N)=NC3=O)cc2c1OCC(F)(F)F.
What is the InChIKey of 6-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile?
The InChIKey is URERXXTWMIDXJV-QCDXTXTGSA-N. The full InChI is InChI=1S/C16H9F3N4O2S/c17-16(18,19)7-25-13-9(5-20)6-22-11-2-1-8(3-10(11)13)4-12-14(24)23-15(21)26-12/h1-4,6H,7H2,(H2,21,23,24)/b12-4-.
What are the key properties of 6-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile?
6-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile has a molecular weight of 378.34 g/mol, XLogP of 2.98, 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-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 11581652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).