(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C29H19ClN2O6S — CID 126282020

About (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126282020) has the molecular formula C29H19ClN2O6S and a molecular weight of 559.00 g/mol. Its IUPAC name is (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126282020
• Molecular Formula: C29H19ClN2O6S
• Molecular Weight: 559.00 g/mol
• Exact Mass: 558.07
• IUPAC Name: (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C1=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H19ClN2O6S/c30-21-10-5-18(6-11-21)17-38-26-14-9-19-3-1-2-4-23(19)24(26)15-27-28(34)31(29(35)39-27)16-25(33)20-7-12-22(13-8-20)32(36)37/h1-15H,16-17H2/b27-15+
• InChIKey: MBFOAVVNLQPMSQ-JFLMPSFJSA-N
• XLogP: 6.90
• TPSA: 106.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.00
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', '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'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126282020) is (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C1=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is MBFOAVVNLQPMSQ-JFLMPSFJSA-N. The full InChI is InChI=1S/C29H19ClN2O6S/c30-21-10-5-18(6-11-21)17-38-26-14-9-19-3-1-2-4-23(19)24(26)15-27-28(34)31(29(35)39-27)16-25(33)20-7-12-22(13-8-20)32(36)37/h1-15H,16-17H2/b27-15+.

What are the key properties of (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 559.00 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126282020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).