4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxy-2-(trifluoromethyl)benzonitrile

C22H11F3N2O3S — CID 75607234

IUPAC4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C=C3SC(=O)NC3=O)c3ccccc23)cc1C(F)(F)F
InChIInChI=1S/C22H11F3N2O3S/c23-22(24,25)17-10-14(7-5-13(17)11-26)30-18-8-6-12(15-3-1-2-4-16(15)18)9-19-20(28)27-21(29)31-19/h1-10H,(H,27,28,29)
InChIKeyCIRQREHSLLSRKH-UHFFFAOYSA-N
MW440.40 g/mol
LogP5.85
Rot. Bonds3

About 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxy-2-(trifluoromethyl)benzonitrile

4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxy-2-(trifluoromethyl)benzonitrile (PubChem CID 75607234) has the molecular formula C22H11F3N2O3S and a molecular weight of 440.40 g/mol. Its IUPAC name is 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxy-2-(trifluoromethyl)benzonitrile
PubChem CID75607234
Molecular FormulaC22H11F3N2O3S
Molecular Weight440.40 g/mol
Exact Mass440.04
IUPAC Name4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C=C3SC(=O)NC3=O)c3ccccc23)cc1C(F)(F)F
InChIInChI=1S/C22H11F3N2O3S/c23-22(24,25)17-10-14(7-5-13(17)11-26)30-18-8-6-12(15-3-1-2-4-16(15)18)9-19-20(28)27-21(29)31-19/h1-10H,(H,27,28,29)
InChIKeyCIRQREHSLLSRKH-UHFFFAOYSA-N
XLogP5.85
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.40
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxy-2-(trifluoromethyl)benzonitrile (CID 75607234) is 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxy-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(Oc2ccc(C=C3SC(=O)NC3=O)c3ccccc23)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is CIRQREHSLLSRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F3N2O3S/c23-22(24,25)17-10-14(7-5-13(17)11-26)30-18-8-6-12(15-3-1-2-4-16(15)18)9-19-20(28)27-21(29)31-19/h1-10H,(H,27,28,29).
What are the key properties of 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxy-2-(trifluoromethyl)benzonitrile?
4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 440.40 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 75607234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).