4-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile

C19H11F3N2O3S2 — CID 86623142

IUPAC4-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C=C2SC(=S)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C19H11F3N2O3S2/c1-26-15-7-10(8-16-17(25)24-18(28)29-16)2-5-14(15)27-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,28)
InChIKeyWNPYXBRMLPKOJL-UHFFFAOYSA-N
MW436.44 g/mol
LogP4.87
Rot. Bonds4

About 4-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile

4-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 86623142) has the molecular formula C19H11F3N2O3S2 and a molecular weight of 436.44 g/mol. Its IUPAC name is 4-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID86623142
Molecular FormulaC19H11F3N2O3S2
Molecular Weight436.44 g/mol
Exact Mass436.02
IUPAC Name4-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C=C2SC(=S)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C19H11F3N2O3S2/c1-26-15-7-10(8-16-17(25)24-18(28)29-16)2-5-14(15)27-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,28)
InChIKeyWNPYXBRMLPKOJL-UHFFFAOYSA-N
XLogP4.87
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(E)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 173132538
4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
CID 25008507
N-[2-[[5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]acetamide
CID 136653311
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-[[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 74387774
4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile
CID 73048328
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-acetylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 69271041
1-[(5E)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 69041527
1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
CID 145473265
4-[4-[(E)-(1-ethyl-5-imino-3-methyl-2-oxoimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 67504112

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (CID 86623142) is 4-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is COc1cc(C=C2SC(=S)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is WNPYXBRMLPKOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N2O3S2/c1-26-15-7-10(8-16-17(25)24-18(28)29-16)2-5-14(15)27-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,28).
What are the key properties of 4-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
4-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 436.44 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 86623142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).