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

C25H24F3N3O4S — CID 25009723

IUPAC4-[4-[(Z)-[3-[2-(diethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCCN(CC)CCN1C(=O)S/C(=C\c2ccc(Oc3ccc(C#N)cc3C(F)(F)F)c(OC)c2)C1=O
InChIInChI=1S/C25H24F3N3O4S/c1-4-30(5-2)10-11-31-23(32)22(36-24(31)33)14-16-6-9-20(21(13-16)34-3)35-19-8-7-17(15-29)12-18(19)25(26,27)28/h6-9,12-14H,4-5,10-11H2,1-3H3/b22-14-
InChIKeyXMFPEECIPIYBQW-HMAPJEAMSA-N
MW519.55 g/mol
LogP5.76
Rot. Bonds9

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

4-[4-[(Z)-[3-[2-(diethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 25009723) has the molecular formula C25H24F3N3O4S and a molecular weight of 519.55 g/mol. Its IUPAC name is 4-[4-[(Z)-[3-[2-(diethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(Z)-[3-[2-(diethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID25009723
Molecular FormulaC25H24F3N3O4S
Molecular Weight519.55 g/mol
Exact Mass519.14
IUPAC Name4-[4-[(Z)-[3-[2-(diethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCCN(CC)CCN1C(=O)S/C(=C\c2ccc(Oc3ccc(C#N)cc3C(F)(F)F)c(OC)c2)C1=O
InChIInChI=1S/C25H24F3N3O4S/c1-4-30(5-2)10-11-31-23(32)22(36-24(31)33)14-16-6-9-20(21(13-16)34-3)35-19-8-7-17(15-29)12-18(19)25(26,27)28/h6-9,12-14H,4-5,10-11H2,1-3H3/b22-14-
InChIKeyXMFPEECIPIYBQW-HMAPJEAMSA-N
XLogP5.76
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.55
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(diethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(Z)-[3-[2-(diethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (CID 25009723) is 4-[4-[(Z)-[3-[2-(diethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(Z)-[3-[2-(diethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(Z)-[3-[2-(diethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is CCN(CC)CCN1C(=O)S/C(=C\c2ccc(Oc3ccc(C#N)cc3C(F)(F)F)c(OC)c2)C1=O.
What is the InChIKey of 4-[4-[(Z)-[3-[2-(diethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is XMFPEECIPIYBQW-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H24F3N3O4S/c1-4-30(5-2)10-11-31-23(32)22(36-24(31)33)14-16-6-9-20(21(13-16)34-3)35-19-8-7-17(15-29)12-18(19)25(26,27)28/h6-9,12-14H,4-5,10-11H2,1-3H3/b22-14-.
What are the key properties of 4-[4-[(Z)-[3-[2-(diethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
4-[4-[(Z)-[3-[2-(diethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 519.55 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-[3-[2-(diethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 25009723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).