benzyl 5-[[3-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate

C27H17F6NO5S — CID 86616620

IUPACbenzyl 5-[[3-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate
SMILESO=C(OCc1ccccc1)c1cc(C=C2SC(=O)N(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2=O)ccc1O
InChIInChI=1S/C27H17F6NO5S/c28-26(29,30)18-7-8-20(27(31,32)33)17(12-18)13-34-23(36)22(40-25(34)38)11-16-6-9-21(35)19(10-16)24(37)39-14-15-4-2-1-3-5-15/h1-12,35H,13-14H2
InChIKeyMLQOTUZXWFLFSK-UHFFFAOYSA-N
MW581.49 g/mol
LogP7.02
Rot. Bonds6

About benzyl 5-[[3-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate

benzyl 5-[[3-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate (PubChem CID 86616620) has the molecular formula C27H17F6NO5S and a molecular weight of 581.49 g/mol. Its IUPAC name is benzyl 5-[[3-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namebenzyl 5-[[3-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate
PubChem CID86616620
Molecular FormulaC27H17F6NO5S
Molecular Weight581.49 g/mol
Exact Mass581.07
IUPAC Namebenzyl 5-[[3-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate
SMILESO=C(OCc1ccccc1)c1cc(C=C2SC(=O)N(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2=O)ccc1O
InChIInChI=1S/C27H17F6NO5S/c28-26(29,30)18-7-8-20(27(31,32)33)17(12-18)13-34-23(36)22(40-25(34)38)11-16-6-9-21(35)19(10-16)24(37)39-14-15-4-2-1-3-5-15/h1-12,35H,13-14H2
InChIKeyMLQOTUZXWFLFSK-UHFFFAOYSA-N
XLogP7.02
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.49
LogP ≤ 57.02
H-Bond Donors ≤ 51
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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Related Compounds

5-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoic acid
CID 23125147
(4-methoxyphenyl)methyl 5-[[2,4-dioxo-3-[(4-phenylphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate
CID 87839089
5-[(E)-[2,4-dioxo-3-[(3-phenoxyphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxy-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]benzamide
CID 87837570
(5Z)-3-benzyl-5-[(4-fluoro-3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 170309127
2-hydroxy-5-[(Z)-[3-[(4-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 23125144
3-benzyl-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1351149
(5Z)-5-[(3,5-dibromophenyl)methylidene]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 51347297
5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 123567979
(5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 87266708
(5E)-3-phenacyl-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126230797
3-[(2-fluorophenyl)methyl]-5-[(4-hydroxy-3-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4675931
3-[(2-fluorophenyl)methyl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1232279

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[3-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate?
The IUPAC name of benzyl 5-[[3-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate (CID 86616620) is benzyl 5-[[3-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate.
What is the SMILES notation for benzyl 5-[[3-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate?
The canonical SMILES for benzyl 5-[[3-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate is O=C(OCc1ccccc1)c1cc(C=C2SC(=O)N(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2=O)ccc1O.
What is the InChIKey of benzyl 5-[[3-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate?
The InChIKey is MLQOTUZXWFLFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F6NO5S/c28-26(29,30)18-7-8-20(27(31,32)33)17(12-18)13-34-23(36)22(40-25(34)38)11-16-6-9-21(35)19(10-16)24(37)39-14-15-4-2-1-3-5-15/h1-12,35H,13-14H2.
What are the key properties of benzyl 5-[[3-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate?
benzyl 5-[[3-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate has a molecular weight of 581.49 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[[3-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate is sourced from PubChem (CID 86616620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).