(5E)-3-(4-chlorophenyl)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C16H9ClN2O5S — CID 126194381

IUPAC(5E)-3-(4-chlorophenyl)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2cc([N+](=O)[O-])ccc2O)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C16H9ClN2O5S/c17-10-1-3-11(4-2-10)18-15(21)14(25-16(18)22)8-9-7-12(19(23)24)5-6-13(9)20/h1-8,20H/b14-8+
InChIKeyAZBLYRCCNCCICU-RIYZIHGNSA-N
MW376.78 g/mol
LogP4.19
Rot. Bonds3

About (5E)-3-(4-chlorophenyl)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(4-chlorophenyl)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126194381) has the molecular formula C16H9ClN2O5S and a molecular weight of 376.78 g/mol. Its IUPAC name is (5E)-3-(4-chlorophenyl)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(4-chlorophenyl)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126194381
Molecular FormulaC16H9ClN2O5S
Molecular Weight376.78 g/mol
Exact Mass375.99
IUPAC Name(5E)-3-(4-chlorophenyl)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2cc([N+](=O)[O-])ccc2O)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C16H9ClN2O5S/c17-10-1-3-11(4-2-10)18-15(21)14(25-16(18)22)8-9-7-12(19(23)24)5-6-13(9)20/h1-8,20H/b14-8+
InChIKeyAZBLYRCCNCCICU-RIYZIHGNSA-N
XLogP4.19
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.78
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (5E)-3-(4-chlorophenyl)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(4-chlorophenyl)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126194381) is (5E)-3-(4-chlorophenyl)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(4-chlorophenyl)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(4-chlorophenyl)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cc([N+](=O)[O-])ccc2O)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (5E)-3-(4-chlorophenyl)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is AZBLYRCCNCCICU-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H9ClN2O5S/c17-10-1-3-11(4-2-10)18-15(21)14(25-16(18)22)8-9-7-12(19(23)24)5-6-13(9)20/h1-8,20H/b14-8+.
What are the key properties of (5E)-3-(4-chlorophenyl)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(4-chlorophenyl)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 376.78 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(4-chlorophenyl)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126194381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).