2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid

C21H14F3NO4S — CID 53329937

IUPAC2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S/C(=C\c2ccc(/C=C/c3ccc(C(F)(F)F)cc3)cc2)C1=O
InChIInChI=1S/C21H14F3NO4S/c22-21(23,24)16-9-7-14(8-10-16)2-1-13-3-5-15(6-4-13)11-17-19(28)25(12-18(26)27)20(29)30-17/h1-11H,12H2,(H,26,27)/b2-1+,17-11-
InChIKeyKKTXNFSGBYIOGC-LPZQWGDKSA-N
MW433.41 g/mol
LogP5.00
Rot. Bonds5

About 2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 53329937) has the molecular formula C21H14F3NO4S and a molecular weight of 433.41 g/mol. Its IUPAC name is 2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
PubChem CID53329937
Molecular FormulaC21H14F3NO4S
Molecular Weight433.41 g/mol
Exact Mass433.06
IUPAC Name2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S/C(=C\c2ccc(/C=C/c3ccc(C(F)(F)F)cc3)cc2)C1=O
InChIInChI=1S/C21H14F3NO4S/c22-21(23,24)16-9-7-14(8-10-16)2-1-13-3-5-15(6-4-13)11-17-19(28)25(12-18(26)27)20(29)30-17/h1-11H,12H2,(H,26,27)/b2-1+,17-11-
InChIKeyKKTXNFSGBYIOGC-LPZQWGDKSA-N
XLogP5.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid (CID 53329937) is 2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)S/C(=C\c2ccc(/C=C/c3ccc(C(F)(F)F)cc3)cc2)C1=O.
What is the InChIKey of 2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is KKTXNFSGBYIOGC-LPZQWGDKSA-N. The full InChI is InChI=1S/C21H14F3NO4S/c22-21(23,24)16-9-7-14(8-10-16)2-1-13-3-5-15(6-4-13)11-17-19(28)25(12-18(26)27)20(29)30-17/h1-11H,12H2,(H,26,27)/b2-1+,17-11-.
What are the key properties of 2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 433.41 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 53329937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).