(4Z)-4-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-propylsulfanyl-1,3-thiazol-5-one

C13H13NO2S2 — CID 2184820

IUPAC(4Z)-4-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-propylsulfanyl-1,3-thiazol-5-one
SMILESCCCSC1=N/C(=C\C=C\c2ccco2)C(=O)S1
InChIInChI=1S/C13H13NO2S2/c1-2-9-17-13-14-11(12(15)18-13)7-3-5-10-6-4-8-16-10/h3-8H,2,9H2,1H3/b5-3+,11-7-
InChIKeyNJAKAYNSGVTTFF-PGACXJNKSA-N
MW279.39 g/mol
LogP3.95
Rot. Bonds4

About (4Z)-4-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-propylsulfanyl-1,3-thiazol-5-one

(4Z)-4-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-propylsulfanyl-1,3-thiazol-5-one (PubChem CID 2184820) has the molecular formula C13H13NO2S2 and a molecular weight of 279.39 g/mol. Its IUPAC name is (4Z)-4-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-propylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-propylsulfanyl-1,3-thiazol-5-one
PubChem CID2184820
Molecular FormulaC13H13NO2S2
Molecular Weight279.39 g/mol
Exact Mass279.04
IUPAC Name(4Z)-4-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-propylsulfanyl-1,3-thiazol-5-one
SMILESCCCSC1=N/C(=C\C=C\c2ccco2)C(=O)S1
InChIInChI=1S/C13H13NO2S2/c1-2-9-17-13-14-11(12(15)18-13)7-3-5-10-6-4-8-16-10/h3-8H,2,9H2,1H3/b5-3+,11-7-
InChIKeyNJAKAYNSGVTTFF-PGACXJNKSA-N
XLogP3.95
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4Z)-4-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-propylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4Z)-4-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-propylsulfanyl-1,3-thiazol-5-one (CID 2184820) is (4Z)-4-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-propylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-4-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-propylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-4-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-propylsulfanyl-1,3-thiazol-5-one is CCCSC1=N/C(=C\C=C\c2ccco2)C(=O)S1.
What is the InChIKey of (4Z)-4-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-propylsulfanyl-1,3-thiazol-5-one?
The InChIKey is NJAKAYNSGVTTFF-PGACXJNKSA-N. The full InChI is InChI=1S/C13H13NO2S2/c1-2-9-17-13-14-11(12(15)18-13)7-3-5-10-6-4-8-16-10/h3-8H,2,9H2,1H3/b5-3+,11-7-.
What are the key properties of (4Z)-4-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-propylsulfanyl-1,3-thiazol-5-one?
(4Z)-4-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-propylsulfanyl-1,3-thiazol-5-one has a molecular weight of 279.39 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-propylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 2184820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).