(1E)-5-(4-fluorophenyl)-1-hydrazinylidene-8,8-dimethyl-6-oxo-7,9-dihydro-5H-[1,3]thiazolo[3,2-a]quinoline-4-carbonitrile

C20H19FN4OS — CID 171979416

IUPAC(1E)-5-(4-fluorophenyl)-1-hydrazinylidene-8,8-dimethyl-6-oxo-7,9-dihydro-5H-[1,3]thiazolo[3,2-a]quinoline-4-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N1C(=C(C#N)C2c2ccc(F)cc2)SC/C1=N\N
InChIInChI=1S/C20H19FN4OS/c1-20(2)7-14-18(15(26)8-20)17(11-3-5-12(21)6-4-11)13(9-22)19-25(14)16(24-23)10-27-19/h3-6,17H,7-8,10,23H2,1-2H3/b24-16+
InChIKeyHFEHJNAKGFFEKF-LFVJCYFKSA-N
MW382.46 g/mol
LogP3.62
Rot. Bonds1

About (1E)-5-(4-fluorophenyl)-1-hydrazinylidene-8,8-dimethyl-6-oxo-7,9-dihydro-5H-[1,3]thiazolo[3,2-a]quinoline-4-carbonitrile

(1E)-5-(4-fluorophenyl)-1-hydrazinylidene-8,8-dimethyl-6-oxo-7,9-dihydro-5H-[1,3]thiazolo[3,2-a]quinoline-4-carbonitrile (PubChem CID 171979416) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is (1E)-5-(4-fluorophenyl)-1-hydrazinylidene-8,8-dimethyl-6-oxo-7,9-dihydro-5H-[1,3]thiazolo[3,2-a]quinoline-4-carbonitrile.

Molecular Properties

Compound Name(1E)-5-(4-fluorophenyl)-1-hydrazinylidene-8,8-dimethyl-6-oxo-7,9-dihydro-5H-[1,3]thiazolo[3,2-a]quinoline-4-carbonitrile
PubChem CID171979416
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name(1E)-5-(4-fluorophenyl)-1-hydrazinylidene-8,8-dimethyl-6-oxo-7,9-dihydro-5H-[1,3]thiazolo[3,2-a]quinoline-4-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N1C(=C(C#N)C2c2ccc(F)cc2)SC/C1=N\N
InChIInChI=1S/C20H19FN4OS/c1-20(2)7-14-18(15(26)8-20)17(11-3-5-12(21)6-4-11)13(9-22)19-25(14)16(24-23)10-27-19/h3-6,17H,7-8,10,23H2,1-2H3/b24-16+
InChIKeyHFEHJNAKGFFEKF-LFVJCYFKSA-N
XLogP3.62
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4R)-2-amino-4-(4-fluorophenyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041356
(8S)-8-(4-fluorophenyl)-11,11-dimethyl-5,9-dioxo-6,8,10,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile
CID 139073165
2-amino-4-(4-fluorophenyl)-7,7-dimethyl-1-morpholin-4-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3280278
2-amino-1-(3-bromophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3268374
N,N-dimethylformamide;(8S)-8-(4-fluorophenyl)-11,11-dimethyl-5,9-dioxo-6,8,10,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile
CID 139073164
10-cyclopropyl-9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 11668641
(4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40905709
2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 23771713
2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 23858155
2-amino-4-(4-bromothiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3960753
(4S)-2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1254145
2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 23800975

Frequently Asked Questions

What is the IUPAC name of (1E)-5-(4-fluorophenyl)-1-hydrazinylidene-8,8-dimethyl-6-oxo-7,9-dihydro-5H-[1,3]thiazolo[3,2-a]quinoline-4-carbonitrile?
The IUPAC name of (1E)-5-(4-fluorophenyl)-1-hydrazinylidene-8,8-dimethyl-6-oxo-7,9-dihydro-5H-[1,3]thiazolo[3,2-a]quinoline-4-carbonitrile (CID 171979416) is (1E)-5-(4-fluorophenyl)-1-hydrazinylidene-8,8-dimethyl-6-oxo-7,9-dihydro-5H-[1,3]thiazolo[3,2-a]quinoline-4-carbonitrile.
What is the SMILES notation for (1E)-5-(4-fluorophenyl)-1-hydrazinylidene-8,8-dimethyl-6-oxo-7,9-dihydro-5H-[1,3]thiazolo[3,2-a]quinoline-4-carbonitrile?
The canonical SMILES for (1E)-5-(4-fluorophenyl)-1-hydrazinylidene-8,8-dimethyl-6-oxo-7,9-dihydro-5H-[1,3]thiazolo[3,2-a]quinoline-4-carbonitrile is CC1(C)CC(=O)C2=C(C1)N1C(=C(C#N)C2c2ccc(F)cc2)SC/C1=N\N.
What is the InChIKey of (1E)-5-(4-fluorophenyl)-1-hydrazinylidene-8,8-dimethyl-6-oxo-7,9-dihydro-5H-[1,3]thiazolo[3,2-a]quinoline-4-carbonitrile?
The InChIKey is HFEHJNAKGFFEKF-LFVJCYFKSA-N. The full InChI is InChI=1S/C20H19FN4OS/c1-20(2)7-14-18(15(26)8-20)17(11-3-5-12(21)6-4-11)13(9-22)19-25(14)16(24-23)10-27-19/h3-6,17H,7-8,10,23H2,1-2H3/b24-16+.
What are the key properties of (1E)-5-(4-fluorophenyl)-1-hydrazinylidene-8,8-dimethyl-6-oxo-7,9-dihydro-5H-[1,3]thiazolo[3,2-a]quinoline-4-carbonitrile?
(1E)-5-(4-fluorophenyl)-1-hydrazinylidene-8,8-dimethyl-6-oxo-7,9-dihydro-5H-[1,3]thiazolo[3,2-a]quinoline-4-carbonitrile has a molecular weight of 382.46 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-5-(4-fluorophenyl)-1-hydrazinylidene-8,8-dimethyl-6-oxo-7,9-dihydro-5H-[1,3]thiazolo[3,2-a]quinoline-4-carbonitrile is sourced from PubChem (CID 171979416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).