(5Z)-3-[(3-bromophenyl)methyl]-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C17H10BrClN2O4S — CID 126175274

About (5Z)-3-[(3-bromophenyl)methyl]-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(3-bromophenyl)methyl]-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126175274) has the molecular formula C17H10BrClN2O4S and a molecular weight of 453.70 g/mol. Its IUPAC name is (5Z)-3-[(3-bromophenyl)methyl]-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(3-bromophenyl)methyl]-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126175274
• Molecular Formula: C17H10BrClN2O4S
• Molecular Weight: 453.70 g/mol
• Exact Mass: 451.92
• IUPAC Name: (5Z)-3-[(3-bromophenyl)methyl]-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)N1Cc1cccc(Br)c1
• InChI: InChI=1S/C17H10BrClN2O4S/c18-12-3-1-2-11(6-12)9-20-16(22)15(26-17(20)23)8-10-4-5-13(19)14(7-10)21(24)25/h1-8H,9H2/b15-8-
• InChIKey: OPINBHQFXBOSFN-NVNXTCNLSA-N
• XLogP: 5.25
• TPSA: 80.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.70
LogP ≤ 5	5.25
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': '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 (5Z)-3-[(3-bromophenyl)methyl]-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(3-bromophenyl)methyl]-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126175274) is (5Z)-3-[(3-bromophenyl)methyl]-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-[(3-bromophenyl)methyl]-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)N1Cc1cccc(Br)c1.

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

The InChIKey is OPINBHQFXBOSFN-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H10BrClN2O4S/c18-12-3-1-2-11(6-12)9-20-16(22)15(26-17(20)23)8-10-4-5-13(19)14(7-10)21(24)25/h1-8H,9H2/b15-8-.

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

(5Z)-3-[(3-bromophenyl)methyl]-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 453.70 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(3-bromophenyl)methyl]-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126175274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).