4-[5-[[4-(4-nitrofuran-3-yl)thiophen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C16H12N2O6S3 — CID 72655040

IUPAC4-[5-[[4-(4-nitrofuran-3-yl)thiophen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=Cc2cscc2-c2cocc2[N+](=O)[O-])SC1=S
InChIInChI=1S/C16H12N2O6S3/c19-14(20)2-1-3-17-15(21)13(27-16(17)25)4-9-7-26-8-11(9)10-5-24-6-12(10)18(22)23/h4-8H,1-3H2,(H,19,20)
InChIKeyAXEKXAKJFOLFFU-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.98
Rot. Bonds7

About 4-[5-[[4-(4-nitrofuran-3-yl)thiophen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[5-[[4-(4-nitrofuran-3-yl)thiophen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 72655040) has the molecular formula C16H12N2O6S3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 4-[5-[[4-(4-nitrofuran-3-yl)thiophen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[[4-(4-nitrofuran-3-yl)thiophen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID72655040
Molecular FormulaC16H12N2O6S3
Molecular Weight424.48 g/mol
Exact Mass423.99
IUPAC Name4-[5-[[4-(4-nitrofuran-3-yl)thiophen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=Cc2cscc2-c2cocc2[N+](=O)[O-])SC1=S
InChIInChI=1S/C16H12N2O6S3/c19-14(20)2-1-3-17-15(21)13(27-16(17)25)4-9-7-26-8-11(9)10-5-24-6-12(10)18(22)23/h4-8H,1-3H2,(H,19,20)
InChIKeyAXEKXAKJFOLFFU-UHFFFAOYSA-N
XLogP3.98
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

6-[5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 3363564
4-[5-[(4-chloro-2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655048
4-[5-[[4-(dimethylamino)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654908
4-[5-[[5-(3-carboxypropoxy)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655521
4-[5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655149
4-[5-[(3,5-diphenylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655309
4-[5-[(2-cyanophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655300
4-[5-[(5-chlorofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654924
4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1363955
10-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429283
4-[5-[[4-(4-chlorophenoxy)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654637
4-[5-[[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655448

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-(4-nitrofuran-3-yl)thiophen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[5-[[4-(4-nitrofuran-3-yl)thiophen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 72655040) is 4-[5-[[4-(4-nitrofuran-3-yl)thiophen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[5-[[4-(4-nitrofuran-3-yl)thiophen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[5-[[4-(4-nitrofuran-3-yl)thiophen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)C(=Cc2cscc2-c2cocc2[N+](=O)[O-])SC1=S.
What is the InChIKey of 4-[5-[[4-(4-nitrofuran-3-yl)thiophen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is AXEKXAKJFOLFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O6S3/c19-14(20)2-1-3-17-15(21)13(27-16(17)25)4-9-7-26-8-11(9)10-5-24-6-12(10)18(22)23/h4-8H,1-3H2,(H,19,20).
What are the key properties of 4-[5-[[4-(4-nitrofuran-3-yl)thiophen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
4-[5-[[4-(4-nitrofuran-3-yl)thiophen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 424.48 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4-(4-nitrofuran-3-yl)thiophen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 72655040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).