4-[4-[(Z)-[2-(4-ethylsulfonylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile

C24H20F4N4O4S2 — CID 59804152

IUPAC4-[4-[(Z)-[2-(4-ethylsulfonylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCCS(=O)(=O)N1CCN(C2=NC(=O)/C(=C/c3ccc(Oc4ccc(C#N)cc4C(F)(F)F)c(F)c3)S2)CC1
InChIInChI=1S/C24H20F4N4O4S2/c1-2-38(34,35)32-9-7-31(8-10-32)23-30-22(33)21(37-23)13-15-3-6-20(18(25)12-15)36-19-5-4-16(14-29)11-17(19)24(26,27)28/h3-6,11-13H,2,7-10H2,1H3/b21-13-
InChIKeyMEVLTVYYHKJUOI-BKUYFWCQSA-N
MW568.57 g/mol
LogP4.45
Rot. Bonds5

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

4-[4-[(Z)-[2-(4-ethylsulfonylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 59804152) has the molecular formula C24H20F4N4O4S2 and a molecular weight of 568.57 g/mol. Its IUPAC name is 4-[4-[(Z)-[2-(4-ethylsulfonylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(Z)-[2-(4-ethylsulfonylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID59804152
Molecular FormulaC24H20F4N4O4S2
Molecular Weight568.57 g/mol
Exact Mass568.09
IUPAC Name4-[4-[(Z)-[2-(4-ethylsulfonylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCCS(=O)(=O)N1CCN(C2=NC(=O)/C(=C/c3ccc(Oc4ccc(C#N)cc4C(F)(F)F)c(F)c3)S2)CC1
InChIInChI=1S/C24H20F4N4O4S2/c1-2-38(34,35)32-9-7-31(8-10-32)23-30-22(33)21(37-23)13-15-3-6-20(18(25)12-15)36-19-5-4-16(14-29)11-17(19)24(26,27)28/h3-6,11-13H,2,7-10H2,1H3/b21-13-
InChIKeyMEVLTVYYHKJUOI-BKUYFWCQSA-N
XLogP4.45
TPSA103.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.57
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-[(Z)-[2-(4-ethylsulfonylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(Z)-[2-(4-ethylsulfonylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile (CID 59804152) is 4-[4-[(Z)-[2-(4-ethylsulfonylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(Z)-[2-(4-ethylsulfonylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(Z)-[2-(4-ethylsulfonylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile is CCS(=O)(=O)N1CCN(C2=NC(=O)/C(=C/c3ccc(Oc4ccc(C#N)cc4C(F)(F)F)c(F)c3)S2)CC1.
What is the InChIKey of 4-[4-[(Z)-[2-(4-ethylsulfonylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is MEVLTVYYHKJUOI-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H20F4N4O4S2/c1-2-38(34,35)32-9-7-31(8-10-32)23-30-22(33)21(37-23)13-15-3-6-20(18(25)12-15)36-19-5-4-16(14-29)11-17(19)24(26,27)28/h3-6,11-13H,2,7-10H2,1H3/b21-13-.
What are the key properties of 4-[4-[(Z)-[2-(4-ethylsulfonylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile?
4-[4-[(Z)-[2-(4-ethylsulfonylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 568.57 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-[2-(4-ethylsulfonylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59804152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).