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

C26H16BrNO4S — CID 10673462

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

(5Z)-3-[(4-bromophenyl)methyl]-5-[[4-(4-oxochromen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 10673462) has the molecular formula C26H16BrNO4S and a molecular weight of 518.39 g/mol. Its IUPAC name is (5Z)-3-[(4-bromophenyl)methyl]-5-[[4-(4-oxochromen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(4-bromophenyl)methyl]-5-[[4-(4-oxochromen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 10673462
• Molecular Formula: C26H16BrNO4S
• Molecular Weight: 518.39 g/mol
• Exact Mass: 517.00
• IUPAC Name: (5Z)-3-[(4-bromophenyl)methyl]-5-[[4-(4-oxochromen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2ccc(-c3cc(=O)c4ccccc4o3)cc2)C(=O)N1Cc1ccc(Br)cc1
• InChI: InChI=1S/C26H16BrNO4S/c27-19-11-7-17(8-12-19)15-28-25(30)24(33-26(28)31)13-16-5-9-18(10-6-16)23-14-21(29)20-3-1-2-4-22(20)32-23/h1-14H,15H2/b24-13-
• InChIKey: LWSNDNKQVAIAPS-CFRMEGHHSA-N
• XLogP: 6.46
• TPSA: 67.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.39
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(4-bromophenyl)methyl]-5-[[4-(4-oxochromen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(4-bromophenyl)methyl]-5-[[4-(4-oxochromen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 10673462) is (5Z)-3-[(4-bromophenyl)methyl]-5-[[4-(4-oxochromen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-[(4-bromophenyl)methyl]-5-[[4-(4-oxochromen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc(-c3cc(=O)c4ccccc4o3)cc2)C(=O)N1Cc1ccc(Br)cc1.

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

The InChIKey is LWSNDNKQVAIAPS-CFRMEGHHSA-N. The full InChI is InChI=1S/C26H16BrNO4S/c27-19-11-7-17(8-12-19)15-28-25(30)24(33-26(28)31)13-16-5-9-18(10-6-16)23-14-21(29)20-3-1-2-4-22(20)32-23/h1-14H,15H2/b24-13-.

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

(5Z)-3-[(4-bromophenyl)methyl]-5-[[4-(4-oxochromen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 518.39 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(4-bromophenyl)methyl]-5-[[4-(4-oxochromen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10673462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).