(5E)-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C16H11N3O5S2 — CID 135666887

IUPAC(5E)-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(/C=C2/SC(=S)N(/N=C\c3cc([N+](=O)[O-])ccc3O)C2=O)o1
InChIInChI=1S/C16H11N3O5S2/c1-9-2-4-12(24-9)7-14-15(21)18(16(25)26-14)17-8-10-6-11(19(22)23)3-5-13(10)20/h2-8,20H,1H3/b14-7+,17-8-
InChIKeyJPLXZLVPSVAFLM-ZSPAIWRJSA-N
MW389.41 g/mol
LogP3.44
Rot. Bonds4

About (5E)-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 135666887) has the molecular formula C16H11N3O5S2 and a molecular weight of 389.41 g/mol. Its IUPAC name is (5E)-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID135666887
Molecular FormulaC16H11N3O5S2
Molecular Weight389.41 g/mol
Exact Mass389.01
IUPAC Name(5E)-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(/C=C2/SC(=S)N(/N=C\c3cc([N+](=O)[O-])ccc3O)C2=O)o1
InChIInChI=1S/C16H11N3O5S2/c1-9-2-4-12(24-9)7-14-15(21)18(16(25)26-14)17-8-10-6-11(19(22)23)3-5-13(10)20/h2-8,20H,1H3/b14-7+,17-8-
InChIKeyJPLXZLVPSVAFLM-ZSPAIWRJSA-N
XLogP3.44
TPSA109.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

(5Z)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135438812
(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120188
(5E)-5-benzylidene-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120217
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-[(Z)-(4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6512745
(5E)-5-[(2-fluorophenyl)methylidene]-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120216
(5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713422
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4757705
(5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120164
(5Z)-5-[(4-nitrophenyl)methylidene]-3-[(E)-(4-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11835353
2-[[(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-4-nitrophenolate
CID 2235934
3-amino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4757751
(5Z)-3-amino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6202465

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 135666887) is (5E)-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(/C=C2/SC(=S)N(/N=C\c3cc([N+](=O)[O-])ccc3O)C2=O)o1.
What is the InChIKey of (5E)-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JPLXZLVPSVAFLM-ZSPAIWRJSA-N. The full InChI is InChI=1S/C16H11N3O5S2/c1-9-2-4-12(24-9)7-14-15(21)18(16(25)26-14)17-8-10-6-11(19(22)23)3-5-13(10)20/h2-8,20H,1H3/b14-7+,17-8-.
What are the key properties of (5E)-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 389.41 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 135666887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).