(5E)-3-(2,4-dinitroanilino)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C14H8N4O6S2 — CID 122712759

IUPAC(5E)-3-(2,4-dinitroanilino)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccco2)SC(=S)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H8N4O6S2/c19-13-12(7-9-2-1-5-24-9)26-14(25)16(13)15-10-4-3-8(17(20)21)6-11(10)18(22)23/h1-7,15H/b12-7+
InChIKeyJQTNPEUAUIXBPK-KPKJPENVSA-N
MW392.37 g/mol
LogP3.32
Rot. Bonds5

About (5E)-3-(2,4-dinitroanilino)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(2,4-dinitroanilino)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 122712759) has the molecular formula C14H8N4O6S2 and a molecular weight of 392.37 g/mol. Its IUPAC name is (5E)-3-(2,4-dinitroanilino)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(2,4-dinitroanilino)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID122712759
Molecular FormulaC14H8N4O6S2
Molecular Weight392.37 g/mol
Exact Mass391.99
IUPAC Name(5E)-3-(2,4-dinitroanilino)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccco2)SC(=S)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H8N4O6S2/c19-13-12(7-9-2-1-5-24-9)26-14(25)16(13)15-10-4-3-8(17(20)21)6-11(10)18(22)23/h1-7,15H/b12-7+
InChIKeyJQTNPEUAUIXBPK-KPKJPENVSA-N
XLogP3.32
TPSA131.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(2,4-dinitroanilino)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713066
(5E)-5-(furan-2-ylmethylidene)-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713505
(5E)-5-[(2-hydroxyphenyl)methylidene]-3-(2-nitroanilino)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713027
3-anilino-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3704387
N-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxybenzamide
CID 4737582
N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide
CID 3918416
4-chloro-N-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19164984
N-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126185372
4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(2,4-dinitrophenyl)butanehydrazide
CID 3637162
2-(2,4-dinitroanilino)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 633202
(5Z)-5-(furan-2-ylmethylidene)-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2297106
2-chloro-N-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 126150726

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2,4-dinitroanilino)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(2,4-dinitroanilino)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 122712759) is (5E)-3-(2,4-dinitroanilino)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(2,4-dinitroanilino)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(2,4-dinitroanilino)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccco2)SC(=S)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (5E)-3-(2,4-dinitroanilino)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JQTNPEUAUIXBPK-KPKJPENVSA-N. The full InChI is InChI=1S/C14H8N4O6S2/c19-13-12(7-9-2-1-5-24-9)26-14(25)16(13)15-10-4-3-8(17(20)21)6-11(10)18(22)23/h1-7,15H/b12-7+.
What are the key properties of (5E)-3-(2,4-dinitroanilino)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(2,4-dinitroanilino)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 392.37 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2,4-dinitroanilino)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 122712759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).