(5E)-5-[[4-[(E)-3-(2-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H12FNO2S2 — CID 70684914

IUPAC(5E)-5-[[4-[(E)-3-(2-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/c1ccc(/C=C/C(=O)c2ccccc2F)cc1
InChIInChI=1S/C19H12FNO2S2/c20-15-4-2-1-3-14(15)16(22)10-9-12-5-7-13(8-6-12)11-17-18(23)21-19(24)25-17/h1-11H,(H,21,23,24)/b10-9+,17-11+
InChIKeyITPVJIBPQQDQEP-BSDMPFPKSA-N
MW369.44 g/mol
LogP4.21
Rot. Bonds4

About (5E)-5-[[4-[(E)-3-(2-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[4-[(E)-3-(2-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 70684914) has the molecular formula C19H12FNO2S2 and a molecular weight of 369.44 g/mol. Its IUPAC name is (5E)-5-[[4-[(E)-3-(2-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-[(E)-3-(2-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID70684914
Molecular FormulaC19H12FNO2S2
Molecular Weight369.44 g/mol
Exact Mass369.03
IUPAC Name(5E)-5-[[4-[(E)-3-(2-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/c1ccc(/C=C/C(=O)c2ccccc2F)cc1
InChIInChI=1S/C19H12FNO2S2/c20-15-4-2-1-3-14(15)16(22)10-9-12-5-7-13(8-6-12)11-17-18(23)21-19(24)25-17/h1-11H,(H,21,23,24)/b10-9+,17-11+
InChIKeyITPVJIBPQQDQEP-BSDMPFPKSA-N
XLogP4.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[(E)-3-(2-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[4-[(E)-3-(2-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 70684914) is (5E)-5-[[4-[(E)-3-(2-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-[(E)-3-(2-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-[(E)-3-(2-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C/c1ccc(/C=C/C(=O)c2ccccc2F)cc1.
What is the InChIKey of (5E)-5-[[4-[(E)-3-(2-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ITPVJIBPQQDQEP-BSDMPFPKSA-N. The full InChI is InChI=1S/C19H12FNO2S2/c20-15-4-2-1-3-14(15)16(22)10-9-12-5-7-13(8-6-12)11-17-18(23)21-19(24)25-17/h1-11H,(H,21,23,24)/b10-9+,17-11+.
What are the key properties of (5E)-5-[[4-[(E)-3-(2-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[4-[(E)-3-(2-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 369.44 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[(E)-3-(2-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 70684914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).