2-[(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile

C17H9N3O4S2 — CID 122713925

IUPAC2-[(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile
SMILESN#Cc1ccccc1N1C(=O)/C(=C/C=C/c2ccc([N+](=O)[O-])o2)SC1=S
InChIInChI=1S/C17H9N3O4S2/c18-10-11-4-1-2-6-13(11)19-16(21)14(26-17(19)25)7-3-5-12-8-9-15(24-12)20(22)23/h1-9H/b5-3+,14-7-
InChIKeySTMUWVADUDQHQI-LGMZDBLJSA-N
MW383.41 g/mol
LogP4.02
Rot. Bonds4

About 2-[(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile

2-[(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile (PubChem CID 122713925) has the molecular formula C17H9N3O4S2 and a molecular weight of 383.41 g/mol. Its IUPAC name is 2-[(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile.

Molecular Properties

Compound Name2-[(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile
PubChem CID122713925
Molecular FormulaC17H9N3O4S2
Molecular Weight383.41 g/mol
Exact Mass383.00
IUPAC Name2-[(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile
SMILESN#Cc1ccccc1N1C(=O)/C(=C/C=C/c2ccc([N+](=O)[O-])o2)SC1=S
InChIInChI=1S/C17H9N3O4S2/c18-10-11-4-1-2-6-13(11)19-16(21)14(26-17(19)25)7-3-5-12-8-9-15(24-12)20(22)23/h1-9H/b5-3+,14-7-
InChIKeySTMUWVADUDQHQI-LGMZDBLJSA-N
XLogP4.02
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile?
The IUPAC name of 2-[(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile (CID 122713925) is 2-[(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile.
What is the SMILES notation for 2-[(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile?
The canonical SMILES for 2-[(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile is N#Cc1ccccc1N1C(=O)/C(=C/C=C/c2ccc([N+](=O)[O-])o2)SC1=S.
What is the InChIKey of 2-[(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile?
The InChIKey is STMUWVADUDQHQI-LGMZDBLJSA-N. The full InChI is InChI=1S/C17H9N3O4S2/c18-10-11-4-1-2-6-13(11)19-16(21)14(26-17(19)25)7-3-5-12-8-9-15(24-12)20(22)23/h1-9H/b5-3+,14-7-.
What are the key properties of 2-[(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile?
2-[(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile has a molecular weight of 383.41 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile is sourced from PubChem (CID 122713925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).