(5E)-5-[(5-nitrofuran-2-yl)methylidene]-3-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H11N3O4S2 — CID 122713677

IUPAC(5E)-5-[(5-nitrofuran-2-yl)methylidene]-3-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc([N+](=O)[O-])o2)SC(=S)N1/N=C/C=C\c1ccccc1
InChIInChI=1S/C17H11N3O4S2/c21-16-14(11-13-8-9-15(24-13)20(22)23)26-17(25)19(16)18-10-4-7-12-5-2-1-3-6-12/h1-11H/b7-4-,14-11+,18-10+
InChIKeyHHXKKQJBEPBABN-OEEAMJBQSA-N
MW385.43 g/mol
LogP4.09
Rot. Bonds5

About (5E)-5-[(5-nitrofuran-2-yl)methylidene]-3-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(5-nitrofuran-2-yl)methylidene]-3-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 122713677) has the molecular formula C17H11N3O4S2 and a molecular weight of 385.43 g/mol. Its IUPAC name is (5E)-5-[(5-nitrofuran-2-yl)methylidene]-3-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-nitrofuran-2-yl)methylidene]-3-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID122713677
Molecular FormulaC17H11N3O4S2
Molecular Weight385.43 g/mol
Exact Mass385.02
IUPAC Name(5E)-5-[(5-nitrofuran-2-yl)methylidene]-3-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc([N+](=O)[O-])o2)SC(=S)N1/N=C/C=C\c1ccccc1
InChIInChI=1S/C17H11N3O4S2/c21-16-14(11-13-8-9-15(24-13)20(22)23)26-17(25)19(16)18-10-4-7-12-5-2-1-3-6-12/h1-11H/b7-4-,14-11+,18-10+
InChIKeyHHXKKQJBEPBABN-OEEAMJBQSA-N
XLogP4.09
TPSA88.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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'}

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Related Compounds

(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
(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
(5E)-3-[(E)-[4-(diethylamino)phenyl]methylideneamino]-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713582
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713681
3-(hydroxymethyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 165343235
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713085
(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 6528864
5-[(5-nitrofuran-2-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 1211318
(5E)-3-anilino-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122712947
(5E)-3-methyl-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6306364
(5Z)-5-[(4-nitrophenyl)methylidene]-3-[(E)-(4-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11835353
(5E)-5-(furan-2-ylmethylidene)-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713505

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-nitrofuran-2-yl)methylidene]-3-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(5-nitrofuran-2-yl)methylidene]-3-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 122713677) is (5E)-5-[(5-nitrofuran-2-yl)methylidene]-3-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(5-nitrofuran-2-yl)methylidene]-3-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(5-nitrofuran-2-yl)methylidene]-3-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc([N+](=O)[O-])o2)SC(=S)N1/N=C/C=C\c1ccccc1.
What is the InChIKey of (5E)-5-[(5-nitrofuran-2-yl)methylidene]-3-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HHXKKQJBEPBABN-OEEAMJBQSA-N. The full InChI is InChI=1S/C17H11N3O4S2/c21-16-14(11-13-8-9-15(24-13)20(22)23)26-17(25)19(16)18-10-4-7-12-5-2-1-3-6-12/h1-11H/b7-4-,14-11+,18-10+.
What are the key properties of (5E)-5-[(5-nitrofuran-2-yl)methylidene]-3-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(5-nitrofuran-2-yl)methylidene]-3-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 385.43 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-nitrofuran-2-yl)methylidene]-3-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 122713677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).