(5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C19H11F3N2O5S — CID 126348861

IUPAC(5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2cccc(C(F)(F)F)c2)C1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H11F3N2O5S/c20-19(21,22)13-3-1-2-11(8-13)9-16-17(26)23(18(27)30-16)10-15(25)12-4-6-14(7-5-12)24(28)29/h1-9H,10H2/b16-9+
InChIKeyHNALNGPMIQTJCI-CXUHLZMHSA-N
MW436.37 g/mol
LogP4.53
Rot. Bonds5

About (5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126348861) has the molecular formula C19H11F3N2O5S and a molecular weight of 436.37 g/mol. Its IUPAC name is (5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126348861
Molecular FormulaC19H11F3N2O5S
Molecular Weight436.37 g/mol
Exact Mass436.03
IUPAC Name(5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2cccc(C(F)(F)F)c2)C1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H11F3N2O5S/c20-19(21,22)13-3-1-2-11(8-13)9-16-17(26)23(18(27)30-16)10-15(25)12-4-6-14(7-5-12)24(28)29/h1-9H,10H2/b16-9+
InChIKeyHNALNGPMIQTJCI-CXUHLZMHSA-N
XLogP4.53
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-phenacyl-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126230797
(5Z)-5-[(3-nitrophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 18847894
(5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126344589
2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1285868
(5E)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126357939
(5E)-5-[(4-bromophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 2331154
(5E)-3-[(2-nitrophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124667154
(5Z)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 44613024
methyl 4-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126356262
(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126348200
2-[4-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126357328
(5Z)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126357346

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126348861) is (5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2cccc(C(F)(F)F)c2)C1=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is HNALNGPMIQTJCI-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H11F3N2O5S/c20-19(21,22)13-3-1-2-11(8-13)9-16-17(26)23(18(27)30-16)10-15(25)12-4-6-14(7-5-12)24(28)29/h1-9H,10H2/b16-9+.
What are the key properties of (5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 436.37 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126348861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).