4-[2-fluoro-4-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile

C23H18F4N4O2S — CID 59804184

IUPAC4-[2-fluoro-4-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCN1CCN(C2=NC(=O)/C(=C/c3ccc(Oc4ccc(C#N)cc4C(F)(F)F)c(F)c3)S2)CC1
InChIInChI=1S/C23H18F4N4O2S/c1-30-6-8-31(9-7-30)22-29-21(32)20(34-22)12-14-2-5-19(17(24)11-14)33-18-4-3-15(13-28)10-16(18)23(25,26)27/h2-5,10-12H,6-9H2,1H3/b20-12-
InChIKeyVRZJOXPQJHCJSM-NDENLUEZSA-N
MW490.48 g/mol
LogP4.73
Rot. Bonds3

About 4-[2-fluoro-4-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile

4-[2-fluoro-4-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 59804184) has the molecular formula C23H18F4N4O2S and a molecular weight of 490.48 g/mol. Its IUPAC name is 4-[2-fluoro-4-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-fluoro-4-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID59804184
Molecular FormulaC23H18F4N4O2S
Molecular Weight490.48 g/mol
Exact Mass490.11
IUPAC Name4-[2-fluoro-4-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCN1CCN(C2=NC(=O)/C(=C/c3ccc(Oc4ccc(C#N)cc4C(F)(F)F)c(F)c3)S2)CC1
InChIInChI=1S/C23H18F4N4O2S/c1-30-6-8-31(9-7-30)22-29-21(32)20(34-22)12-14-2-5-19(17(24)11-14)33-18-4-3-15(13-28)10-16(18)23(25,26)27/h2-5,10-12H,6-9H2,1H3/b20-12-
InChIKeyVRZJOXPQJHCJSM-NDENLUEZSA-N
XLogP4.73
TPSA68.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
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 4-[2-fluoro-4-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-fluoro-4-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (CID 59804184) is 4-[2-fluoro-4-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-fluoro-4-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-fluoro-4-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is CN1CCN(C2=NC(=O)/C(=C/c3ccc(Oc4ccc(C#N)cc4C(F)(F)F)c(F)c3)S2)CC1.
What is the InChIKey of 4-[2-fluoro-4-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is VRZJOXPQJHCJSM-NDENLUEZSA-N. The full InChI is InChI=1S/C23H18F4N4O2S/c1-30-6-8-31(9-7-30)22-29-21(32)20(34-22)12-14-2-5-19(17(24)11-14)33-18-4-3-15(13-28)10-16(18)23(25,26)27/h2-5,10-12H,6-9H2,1H3/b20-12-.
What are the key properties of 4-[2-fluoro-4-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
4-[2-fluoro-4-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 490.48 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59804184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).