(5Z)-5-[[4-[(E)-3-(3-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C19H12FNO3S — CID 71449410

IUPAC(5Z)-5-[[4-[(E)-3-(3-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3cccc(F)c3)cc2)S1
InChIInChI=1S/C19H12FNO3S/c20-15-3-1-2-14(11-15)16(22)9-8-12-4-6-13(7-5-12)10-17-18(23)21-19(24)25-17/h1-11H,(H,21,23,24)/b9-8+,17-10-
InChIKeyPSGULXDJLJDOOM-OAXSMGAZSA-N
MW353.37 g/mol
LogP4.05
Rot. Bonds4

About (5Z)-5-[[4-[(E)-3-(3-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[(E)-3-(3-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 71449410) has the molecular formula C19H12FNO3S and a molecular weight of 353.37 g/mol. Its IUPAC name is (5Z)-5-[[4-[(E)-3-(3-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[(E)-3-(3-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID71449410
Molecular FormulaC19H12FNO3S
Molecular Weight353.37 g/mol
Exact Mass353.05
IUPAC Name(5Z)-5-[[4-[(E)-3-(3-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3cccc(F)c3)cc2)S1
InChIInChI=1S/C19H12FNO3S/c20-15-3-1-2-14(11-15)16(22)9-8-12-4-6-13(7-5-12)10-17-18(23)21-19(24)25-17/h1-11H,(H,21,23,24)/b9-8+,17-10-
InChIKeyPSGULXDJLJDOOM-OAXSMGAZSA-N
XLogP4.05
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 54.05
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(E)-3-(3-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[(E)-3-(3-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 71449410) is (5Z)-5-[[4-[(E)-3-(3-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[(E)-3-(3-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[(E)-3-(3-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3cccc(F)c3)cc2)S1.
What is the InChIKey of (5Z)-5-[[4-[(E)-3-(3-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is PSGULXDJLJDOOM-OAXSMGAZSA-N. The full InChI is InChI=1S/C19H12FNO3S/c20-15-3-1-2-14(11-15)16(22)9-8-12-4-6-13(7-5-12)10-17-18(23)21-19(24)25-17/h1-11H,(H,21,23,24)/b9-8+,17-10-.
What are the key properties of (5Z)-5-[[4-[(E)-3-(3-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[(E)-3-(3-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 353.37 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(E)-3-(3-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 71449410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).