(5E)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione

C28H18Cl2N2O5S — CID 21376752

About (5E)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 21376752) has the molecular formula C28H18Cl2N2O5S and a molecular weight of 565.43 g/mol. Its IUPAC name is (5E)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 21376752
• Molecular Formula: C28H18Cl2N2O5S
• Molecular Weight: 565.43 g/mol
• Exact Mass: 564.03
• IUPAC Name: (5E)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C(=O)N1Cc1cccc2ccccc12
• InChI: InChI=1S/C28H18Cl2N2O5S/c29-23-12-18(13-24(30)26(23)37-16-17-8-10-21(11-9-17)32(35)36)14-25-27(33)31(28(34)38-25)15-20-6-3-5-19-4-1-2-7-22(19)20/h1-14H,15-16H2/b25-14+
• InChIKey: PTRJHHDHHSXJGV-AFUMVMLFSA-N
• XLogP: 7.87
• TPSA: 89.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.43
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 21376752) is (5E)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C(=O)N1Cc1cccc2ccccc12.

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

The InChIKey is PTRJHHDHHSXJGV-AFUMVMLFSA-N. The full InChI is InChI=1S/C28H18Cl2N2O5S/c29-23-12-18(13-24(30)26(23)37-16-17-8-10-21(11-9-17)32(35)36)14-25-27(33)31(28(34)38-25)15-20-6-3-5-19-4-1-2-7-22(19)20/h1-14H,15-16H2/b25-14+.

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

(5E)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 565.43 g/mol, XLogP of 7.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 21376752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).