3-prop-2-ynyl-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C18H11F3N2O2S — CID 1279919

IUPAC3-prop-2-ynyl-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)SC(=Cc2cccn2-c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C18H11F3N2O2S/c1-2-8-23-16(24)15(26-17(23)25)11-14-7-4-9-22(14)13-6-3-5-12(10-13)18(19,20)21/h1,3-7,9-11H,8H2
InChIKeyHRISHORKYFUMNL-UHFFFAOYSA-N
MW376.36 g/mol
LogP4.17
Rot. Bonds3

About 3-prop-2-ynyl-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

3-prop-2-ynyl-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1279919) has the molecular formula C18H11F3N2O2S and a molecular weight of 376.36 g/mol. Its IUPAC name is 3-prop-2-ynyl-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-prop-2-ynyl-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID1279919
Molecular FormulaC18H11F3N2O2S
Molecular Weight376.36 g/mol
Exact Mass376.05
IUPAC Name3-prop-2-ynyl-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)SC(=Cc2cccn2-c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C18H11F3N2O2S/c1-2-8-23-16(24)15(26-17(23)25)11-14-7-4-9-22(14)13-6-3-5-12(10-13)18(19,20)21/h1,3-7,9-11H,8H2
InChIKeyHRISHORKYFUMNL-UHFFFAOYSA-N
XLogP4.17
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(1-phenylpyrrol-2-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1334258
2-[[(5E)-2,4-dioxo-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126181300
(5E)-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126051513
3-[2-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 7319926
(5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126073478
(5E)-3-propyl-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]imidazolidine-2,4-dione
CID 126228553
3-[2-[[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 3398817
5-[(4-fluorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1326915
(5E)-3-methyl-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]imidazolidine-2,4-dione
CID 126198877
2-[(5E)-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 6520390
3-[(2,6-dichlorophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4694010
(5Z)-3-[(4-nitrophenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6292574

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-ynyl-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-prop-2-ynyl-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 1279919) is 3-prop-2-ynyl-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-prop-2-ynyl-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-prop-2-ynyl-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is C#CCN1C(=O)SC(=Cc2cccn2-c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 3-prop-2-ynyl-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is HRISHORKYFUMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O2S/c1-2-8-23-16(24)15(26-17(23)25)11-14-7-4-9-22(14)13-6-3-5-12(10-13)18(19,20)21/h1,3-7,9-11H,8H2.
What are the key properties of 3-prop-2-ynyl-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
3-prop-2-ynyl-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 376.36 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynyl-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1279919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).