4-[4-[(Z)-[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile

C22H17F4N3O3S — CID 25009543

IUPAC4-[4-[(Z)-[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCN(C)CCN1C(=O)S/C(=C\c2ccc(Oc3ccc(C#N)cc3C(F)(F)F)c(F)c2)C1=O
InChIInChI=1S/C22H17F4N3O3S/c1-28(2)7-8-29-20(30)19(33-21(29)31)11-13-3-6-18(16(23)10-13)32-17-5-4-14(12-27)9-15(17)22(24,25)26/h3-6,9-11H,7-8H2,1-2H3/b19-11-
InChIKeyIPXOBBOQEHQQQX-ODLFYWEKSA-N
MW479.46 g/mol
LogP5.11
Rot. Bonds6

About 4-[4-[(Z)-[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile

4-[4-[(Z)-[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 25009543) has the molecular formula C22H17F4N3O3S and a molecular weight of 479.46 g/mol. Its IUPAC name is 4-[4-[(Z)-[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(Z)-[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID25009543
Molecular FormulaC22H17F4N3O3S
Molecular Weight479.46 g/mol
Exact Mass479.09
IUPAC Name4-[4-[(Z)-[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCN(C)CCN1C(=O)S/C(=C\c2ccc(Oc3ccc(C#N)cc3C(F)(F)F)c(F)c2)C1=O
InChIInChI=1S/C22H17F4N3O3S/c1-28(2)7-8-29-20(30)19(33-21(29)31)11-13-3-6-18(16(23)10-13)32-17-5-4-14(12-27)9-15(17)22(24,25)26/h3-6,9-11H,7-8H2,1-2H3/b19-11-
InChIKeyIPXOBBOQEHQQQX-ODLFYWEKSA-N
XLogP5.11
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.46
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(Z)-[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(Z)-[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile (CID 25009543) is 4-[4-[(Z)-[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(Z)-[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(Z)-[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile is CN(C)CCN1C(=O)S/C(=C\c2ccc(Oc3ccc(C#N)cc3C(F)(F)F)c(F)c2)C1=O.
What is the InChIKey of 4-[4-[(Z)-[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is IPXOBBOQEHQQQX-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H17F4N3O3S/c1-28(2)7-8-29-20(30)19(33-21(29)31)11-13-3-6-18(16(23)10-13)32-17-5-4-14(12-27)9-15(17)22(24,25)26/h3-6,9-11H,7-8H2,1-2H3/b19-11-.
What are the key properties of 4-[4-[(Z)-[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile?
4-[4-[(Z)-[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 479.46 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 25009543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).