(5E)-3-anilino-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C16H11N3O4S2 — CID 122712947

IUPAC(5E)-3-anilino-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\C=C\c2ccc([N+](=O)[O-])o2)SC(=S)N1Nc1ccccc1
InChIInChI=1S/C16H11N3O4S2/c20-15-13(8-4-7-12-9-10-14(23-12)19(21)22)25-16(24)18(15)17-11-5-2-1-3-6-11/h1-10,17H/b7-4+,13-8+
InChIKeyIFIHZLYBOUUSIX-ZAUJTXRMSA-N
MW373.42 g/mol
LogP3.97
Rot. Bonds5

About (5E)-3-anilino-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-anilino-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 122712947) has the molecular formula C16H11N3O4S2 and a molecular weight of 373.42 g/mol. Its IUPAC name is (5E)-3-anilino-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-anilino-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID122712947
Molecular FormulaC16H11N3O4S2
Molecular Weight373.42 g/mol
Exact Mass373.02
IUPAC Name(5E)-3-anilino-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\C=C\c2ccc([N+](=O)[O-])o2)SC(=S)N1Nc1ccccc1
InChIInChI=1S/C16H11N3O4S2/c20-15-13(8-4-7-12-9-10-14(23-12)19(21)22)25-16(24)18(15)17-11-5-2-1-3-6-11/h1-10,17H/b7-4+,13-8+
InChIKeyIFIHZLYBOUUSIX-ZAUJTXRMSA-N
XLogP3.97
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
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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Related Compounds

(5E)-3-methyl-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6306364
(5E)-3-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-5-[(Z)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713118
2-[(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile
CID 122713925
(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713736
3-anilino-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3704387
(5E)-3-(2,4-dinitroanilino)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713066
3-(hydroxymethyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 165343235
(4Z)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione
CID 56697691
(5E)-5-[(5-nitrofuran-2-yl)methylidene]-3-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713677
N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide
CID 3918416
(5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713132
(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-(2-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137165806

Frequently Asked Questions

What is the IUPAC name of (5E)-3-anilino-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-anilino-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 122712947) is (5E)-3-anilino-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-anilino-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-anilino-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\C=C\c2ccc([N+](=O)[O-])o2)SC(=S)N1Nc1ccccc1.
What is the InChIKey of (5E)-3-anilino-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IFIHZLYBOUUSIX-ZAUJTXRMSA-N. The full InChI is InChI=1S/C16H11N3O4S2/c20-15-13(8-4-7-12-9-10-14(23-12)19(21)22)25-16(24)18(15)17-11-5-2-1-3-6-11/h1-10,17H/b7-4+,13-8+.
What are the key properties of (5E)-3-anilino-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-anilino-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 373.42 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-anilino-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 122712947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).