(5Z)-5-[[5-(2-amino-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C14H9N3O5S — CID 11695637

IUPAC(5Z)-5-[[5-(2-amino-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESNc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\SC(=O)NC2=O)o1
InChIInChI=1S/C14H9N3O5S/c15-10-3-1-7(17(20)21)5-9(10)11-4-2-8(22-11)6-12-13(18)16-14(19)23-12/h1-6H,15H2,(H,16,18,19)/b12-6-
InChIKeyVLFRYVDGGZBPTG-SDQBBNPISA-N
MW331.31 g/mol
LogP2.76
Rot. Bonds3

About (5Z)-5-[[5-(2-amino-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[5-(2-amino-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 11695637) has the molecular formula C14H9N3O5S and a molecular weight of 331.31 g/mol. Its IUPAC name is (5Z)-5-[[5-(2-amino-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[5-(2-amino-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID11695637
Molecular FormulaC14H9N3O5S
Molecular Weight331.31 g/mol
Exact Mass331.03
IUPAC Name(5Z)-5-[[5-(2-amino-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESNc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\SC(=O)NC2=O)o1
InChIInChI=1S/C14H9N3O5S/c15-10-3-1-7(17(20)21)5-9(10)11-4-2-8(22-11)6-12-13(18)16-14(19)23-12/h1-6H,15H2,(H,16,18,19)/b12-6-
InChIKeyVLFRYVDGGZBPTG-SDQBBNPISA-N
XLogP2.76
TPSA128.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(2-amino-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[5-(2-amino-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 11695637) is (5Z)-5-[[5-(2-amino-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[5-(2-amino-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[5-(2-amino-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is Nc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\SC(=O)NC2=O)o1.
What is the InChIKey of (5Z)-5-[[5-(2-amino-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is VLFRYVDGGZBPTG-SDQBBNPISA-N. The full InChI is InChI=1S/C14H9N3O5S/c15-10-3-1-7(17(20)21)5-9(10)11-4-2-8(22-11)6-12-13(18)16-14(19)23-12/h1-6H,15H2,(H,16,18,19)/b12-6-.
What are the key properties of (5Z)-5-[[5-(2-amino-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[5-(2-amino-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 331.31 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(2-amino-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11695637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).