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

C23H20F3N3O4S — CID 74387774

IUPAC4-[4-[[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C=C2SC(=O)N(CCN(C)C)C2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C23H20F3N3O4S/c1-28(2)8-9-29-21(30)20(34-22(29)31)12-14-4-7-18(19(11-14)32-3)33-17-6-5-15(13-27)10-16(17)23(24,25)26/h4-7,10-12H,8-9H2,1-3H3
InChIKeyZGAXJISLWBXZHC-UHFFFAOYSA-N
MW491.49 g/mol
LogP4.98
Rot. Bonds7

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

4-[4-[[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 74387774) has the molecular formula C23H20F3N3O4S and a molecular weight of 491.49 g/mol. Its IUPAC name is 4-[4-[[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID74387774
Molecular FormulaC23H20F3N3O4S
Molecular Weight491.49 g/mol
Exact Mass491.11
IUPAC Name4-[4-[[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C=C2SC(=O)N(CCN(C)C)C2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C23H20F3N3O4S/c1-28(2)8-9-29-21(30)20(34-22(29)31)12-14-4-7-18(19(11-14)32-3)33-17-6-5-15(13-27)10-16(17)23(24,25)26/h4-7,10-12H,8-9H2,1-3H3
InChIKeyZGAXJISLWBXZHC-UHFFFAOYSA-N
XLogP4.98
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 54.98
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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Related Compounds

2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 118881658
4-[4-[(Z)-[2,4-dioxo-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 25009360
4-[4-[(Z)-[3-[2-(azepan-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 25116811
4-[4-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
CID 74387728
4-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
CID 86623142
4-[2-hydroxy-4-[(Z)-[3-(2-morpholin-4-ylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
CID 87664776
4-[4-[(E)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 173132538
4-[4-[(E)-(1-ethyl-5-imino-3-methyl-2-oxoimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 67504112
4-[4-[[2-(4-acetylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 69271041
(5Z)-3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-5-[[4-[4-isocyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123838817
1-[(5E)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 69041527
N-[2-[[5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]acetamide
CID 136653311

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (CID 74387774) is 4-[4-[[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is COc1cc(C=C2SC(=O)N(CCN(C)C)C2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is ZGAXJISLWBXZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4S/c1-28(2)8-9-29-21(30)20(34-22(29)31)12-14-4-7-18(19(11-14)32-3)33-17-6-5-15(13-27)10-16(17)23(24,25)26/h4-7,10-12H,8-9H2,1-3H3.
What are the key properties of 4-[4-[[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
4-[4-[[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 491.49 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 74387774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).