propyl 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C16H16FNO3S2 — CID 7121589

IUPACpropyl 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCCCOC(=O)CCN1C(=O)/C(=C/c2ccccc2F)SC1=S
InChIInChI=1S/C16H16FNO3S2/c1-2-9-21-14(19)7-8-18-15(20)13(23-16(18)22)10-11-5-3-4-6-12(11)17/h3-6,10H,2,7-9H2,1H3/b13-10-
InChIKeyKKUAPXLDDUMHNV-RAXLEYEMSA-N
MW353.44 g/mol
LogP3.37
Rot. Bonds6

About propyl 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

propyl 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 7121589) has the molecular formula C16H16FNO3S2 and a molecular weight of 353.44 g/mol. Its IUPAC name is propyl 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namepropyl 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
PubChem CID7121589
Molecular FormulaC16H16FNO3S2
Molecular Weight353.44 g/mol
Exact Mass353.06
IUPAC Namepropyl 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCCCOC(=O)CCN1C(=O)/C(=C/c2ccccc2F)SC1=S
InChIInChI=1S/C16H16FNO3S2/c1-2-9-21-14(19)7-8-18-15(20)13(23-16(18)22)10-11-5-3-4-6-12(11)17/h3-6,10H,2,7-9H2,1H3/b13-10-
InChIKeyKKUAPXLDDUMHNV-RAXLEYEMSA-N
XLogP3.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 propyl 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of propyl 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 7121589) is propyl 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for propyl 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for propyl 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is CCCOC(=O)CCN1C(=O)/C(=C/c2ccccc2F)SC1=S.
What is the InChIKey of propyl 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is KKUAPXLDDUMHNV-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H16FNO3S2/c1-2-9-21-14(19)7-8-18-15(20)13(23-16(18)22)10-11-5-3-4-6-12(11)17/h3-6,10H,2,7-9H2,1H3/b13-10-.
What are the key properties of propyl 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
propyl 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 353.44 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 7121589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).