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

C25H23F3N4O5S2 — CID 59804229

IUPAC4-[4-[(Z)-[2-(4-ethylsulfonylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCCS(=O)(=O)N1CCN(C2=NC(=O)/C(=C/c3ccc(Oc4ccc(C#N)cc4C(F)(F)F)c(OC)c3)S2)CC1
InChIInChI=1S/C25H23F3N4O5S2/c1-3-39(34,35)32-10-8-31(9-11-32)24-30-23(33)22(38-24)14-16-4-7-20(21(13-16)36-2)37-19-6-5-17(15-29)12-18(19)25(26,27)28/h4-7,12-14H,3,8-11H2,1-2H3/b22-14-
InChIKeyLPMAZKXKGYKBQI-HMAPJEAMSA-N
MW580.61 g/mol
LogP4.32
Rot. Bonds6

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

4-[4-[(Z)-[2-(4-ethylsulfonylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 59804229) has the molecular formula C25H23F3N4O5S2 and a molecular weight of 580.61 g/mol. Its IUPAC name is 4-[4-[(Z)-[2-(4-ethylsulfonylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(Z)-[2-(4-ethylsulfonylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID59804229
Molecular FormulaC25H23F3N4O5S2
Molecular Weight580.61 g/mol
Exact Mass580.11
IUPAC Name4-[4-[(Z)-[2-(4-ethylsulfonylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCCS(=O)(=O)N1CCN(C2=NC(=O)/C(=C/c3ccc(Oc4ccc(C#N)cc4C(F)(F)F)c(OC)c3)S2)CC1
InChIInChI=1S/C25H23F3N4O5S2/c1-3-39(34,35)32-10-8-31(9-11-32)24-30-23(33)22(38-24)14-16-4-7-20(21(13-16)36-2)37-19-6-5-17(15-29)12-18(19)25(26,27)28/h4-7,12-14H,3,8-11H2,1-2H3/b22-14-
InChIKeyLPMAZKXKGYKBQI-HMAPJEAMSA-N
XLogP4.32
TPSA112.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.61
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(Z)-[2-(4-ethylsulfonylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (CID 59804229) is 4-[4-[(Z)-[2-(4-ethylsulfonylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-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-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(Z)-[2-(4-ethylsulfonylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is CCS(=O)(=O)N1CCN(C2=NC(=O)/C(=C/c3ccc(Oc4ccc(C#N)cc4C(F)(F)F)c(OC)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-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is LPMAZKXKGYKBQI-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H23F3N4O5S2/c1-3-39(34,35)32-10-8-31(9-11-32)24-30-23(33)22(38-24)14-16-4-7-20(21(13-16)36-2)37-19-6-5-17(15-29)12-18(19)25(26,27)28/h4-7,12-14H,3,8-11H2,1-2H3/b22-14-.
What are the key properties of 4-[4-[(Z)-[2-(4-ethylsulfonylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
4-[4-[(Z)-[2-(4-ethylsulfonylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 580.61 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59804229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).