(5Z)-3-[(3-bromophenyl)methyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C28H20BrNO3S — CID 126173903

About (5Z)-3-[(3-bromophenyl)methyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(3-bromophenyl)methyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126173903) has the molecular formula C28H20BrNO3S and a molecular weight of 530.44 g/mol. Its IUPAC name is (5Z)-3-[(3-bromophenyl)methyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(3-bromophenyl)methyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126173903
• Molecular Formula: C28H20BrNO3S
• Molecular Weight: 530.44 g/mol
• Exact Mass: 529.03
• IUPAC Name: (5Z)-3-[(3-bromophenyl)methyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2ccccc2OCc2cccc3ccccc23)C(=O)N1Cc1cccc(Br)c1
• InChI: InChI=1S/C28H20BrNO3S/c29-23-12-5-7-19(15-23)17-30-27(31)26(34-28(30)32)16-21-9-2-4-14-25(21)33-18-22-11-6-10-20-8-1-3-13-24(20)22/h1-16H,17-18H2/b26-16-
• InChIKey: JKOKQEYLLIORFJ-QQXSKIMKSA-N
• XLogP: 7.42
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.44
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(3-bromophenyl)methyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(3-bromophenyl)methyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126173903) is (5Z)-3-[(3-bromophenyl)methyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-[(3-bromophenyl)methyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-[(3-bromophenyl)methyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccccc2OCc2cccc3ccccc23)C(=O)N1Cc1cccc(Br)c1.

What is the InChIKey of (5Z)-3-[(3-bromophenyl)methyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is JKOKQEYLLIORFJ-QQXSKIMKSA-N. The full InChI is InChI=1S/C28H20BrNO3S/c29-23-12-5-7-19(15-23)17-30-27(31)26(34-28(30)32)16-21-9-2-4-14-25(21)33-18-22-11-6-10-20-8-1-3-13-24(20)22/h1-16H,17-18H2/b26-16-.

What are the key properties of (5Z)-3-[(3-bromophenyl)methyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-[(3-bromophenyl)methyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 530.44 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(3-bromophenyl)methyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126173903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).