(5E)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione

C17H8ClF4NO3S — CID 87380959

IUPAC(5E)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccc(Oc3ccc(Cl)cc3C(F)(F)F)c(F)c2)S1
InChIInChI=1S/C17H8ClF4NO3S/c18-9-2-4-12(10(7-9)17(20,21)22)26-13-3-1-8(5-11(13)19)6-14-15(24)23-16(25)27-14/h1-7H,(H,23,24,25)/b14-6+
InChIKeyMLAIMOKYRNFOKJ-MKMNVTDBSA-N
MW417.77 g/mol
LogP5.61
Rot. Bonds3

About (5E)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87380959) has the molecular formula C17H8ClF4NO3S and a molecular weight of 417.77 g/mol. Its IUPAC name is (5E)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87380959
Molecular FormulaC17H8ClF4NO3S
Molecular Weight417.77 g/mol
Exact Mass416.98
IUPAC Name(5E)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccc(Oc3ccc(Cl)cc3C(F)(F)F)c(F)c2)S1
InChIInChI=1S/C17H8ClF4NO3S/c18-9-2-4-12(10(7-9)17(20,21)22)26-13-3-1-8(5-11(13)19)6-14-15(24)23-16(25)27-14/h1-7H,(H,23,24,25)/b14-6+
InChIKeyMLAIMOKYRNFOKJ-MKMNVTDBSA-N
XLogP5.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.77
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
CID 25008507
(5Z)-5-[[4-(3-chloro-4-fluorophenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 25068029
(5Z)-5-[[4-[2-bromo-4-(trifluoromethyl)phenoxy]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 88901469
(5Z)-5-[[4-(3,4-difluorophenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 25067903
4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylphenoxy]-2-(trifluoromethyl)benzonitrile
CID 51050930
4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile
CID 73048328
(5Z)-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135444344
5-[[3-[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 85071073
(5Z)-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135603029
methyl 4-[(Z)-[2-[4-chloro-2-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135844592
4-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
CID 86623142
5-[[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 73026655

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87380959) is (5E)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2ccc(Oc3ccc(Cl)cc3C(F)(F)F)c(F)c2)S1.
What is the InChIKey of (5E)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is MLAIMOKYRNFOKJ-MKMNVTDBSA-N. The full InChI is InChI=1S/C17H8ClF4NO3S/c18-9-2-4-12(10(7-9)17(20,21)22)26-13-3-1-8(5-11(13)19)6-14-15(24)23-16(25)27-14/h1-7H,(H,23,24,25)/b14-6+.
What are the key properties of (5E)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 417.77 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87380959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).