(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

C19H13N3O4S2 — CID 122713118

IUPAC(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
SMILESO=C1/C(=C\C=C/c2ccccc2)SC(=S)N1/N=C/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C19H13N3O4S2/c23-18-16(10-4-8-14-6-2-1-3-7-14)28-19(27)21(18)20-13-5-9-15-11-12-17(26-15)22(24)25/h1-13H/b8-4-,9-5+,16-10+,20-13+
InChIKeyZFKUSRADZXBMPW-LZJOUMHYSA-N
MW411.46 g/mol
LogP4.64
Rot. Bonds6

About (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

(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 (PubChem CID 122713118) has the molecular formula C19H13N3O4S2 and a molecular weight of 411.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122713118
Molecular FormulaC19H13N3O4S2
Molecular Weight411.46 g/mol
Exact Mass411.03
IUPAC Name(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
SMILESO=C1/C(=C\C=C/c2ccccc2)SC(=S)N1/N=C/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C19H13N3O4S2/c23-18-16(10-4-8-14-6-2-1-3-7-14)28-19(27)21(18)20-13-5-9-15-11-12-17(26-15)22(24)25/h1-13H/b8-4-,9-5+,16-10+,20-13+
InChIKeyZFKUSRADZXBMPW-LZJOUMHYSA-N
XLogP4.64
TPSA88.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.64
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)-5-[(5-nitrofuran-2-yl)methylidene]-3-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713677
(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-methyl-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6306364
(5E)-3-anilino-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122712947
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
(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
5-cinnamylidene-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498452
(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-(2-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137165806
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713085
1-[(E)-[(Z)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]imidazolidine-2,4-dione
CID 6870645

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1/C(=C\C=C/c2ccccc2)SC(=S)N1/N=C/C=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (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?
The InChIKey is ZFKUSRADZXBMPW-LZJOUMHYSA-N. The full InChI is InChI=1S/C19H13N3O4S2/c23-18-16(10-4-8-14-6-2-1-3-7-14)28-19(27)21(18)20-13-5-9-15-11-12-17(26-15)22(24)25/h1-13H/b8-4-,9-5+,16-10+,20-13+.
What are the key properties of (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?
(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 has a molecular weight of 411.46 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122713118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).