(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one

C16H10N4O6S — CID 137165858

IUPAC(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2ccc([N+](=O)[O-])cc2)S/C1=C\C=C\c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H10N4O6S/c21-15-13(3-1-2-12-8-9-14(26-12)20(24)25)27-16(18-15)17-10-4-6-11(7-5-10)19(22)23/h1-9H,(H,17,18,21)/b2-1+,13-3-
InChIKeyDEXBTSGKAZADMF-LIPWGUAESA-N
MW386.35 g/mol
LogP3.54
Rot. Bonds5

About (5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137165858) has the molecular formula C16H10N4O6S and a molecular weight of 386.35 g/mol. Its IUPAC name is (5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one
PubChem CID137165858
Molecular FormulaC16H10N4O6S
Molecular Weight386.35 g/mol
Exact Mass386.03
IUPAC Name(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2ccc([N+](=O)[O-])cc2)S/C1=C\C=C\c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H10N4O6S/c21-15-13(3-1-2-12-8-9-14(26-12)20(24)25)27-16(18-15)17-10-4-6-11(7-5-10)19(22)23/h1-9H,(H,17,18,21)/b2-1+,13-3-
InChIKeyDEXBTSGKAZADMF-LIPWGUAESA-N
XLogP3.54
TPSA140.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-(2-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137165806
(5Z)-2-(2-hydroxyethylimino)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one
CID 137166239
(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713736
(5Z)-2-methylimino-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135789836
(5Z)-2-(4-methoxyphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 136782321
5-[(2-chlorophenyl)methylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 135563965
(5Z)-2-(3,5-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135592688
(5E)-3-methyl-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6306364
(5Z)-2-(2-fluorophenyl)imino-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 137162488
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137165869
(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137099983
(5E)-2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 136782365

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one (CID 137165858) is (5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N\c2ccc([N+](=O)[O-])cc2)S/C1=C\C=C\c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is DEXBTSGKAZADMF-LIPWGUAESA-N. The full InChI is InChI=1S/C16H10N4O6S/c21-15-13(3-1-2-12-8-9-14(26-12)20(24)25)27-16(18-15)17-10-4-6-11(7-5-10)19(22)23/h1-9H,(H,17,18,21)/b2-1+,13-3-.
What are the key properties of (5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 386.35 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137165858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).