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

C17H9BrCl2N2O4S — CID 126209799

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

(5Z)-3-[(3-bromophenyl)methyl]-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126209799) has the molecular formula C17H9BrCl2N2O4S and a molecular weight of 488.15 g/mol. Its IUPAC name is (5Z)-3-[(3-bromophenyl)methyl]-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(3-bromophenyl)methyl]-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126209799
• Molecular Formula: C17H9BrCl2N2O4S
• Molecular Weight: 488.15 g/mol
• Exact Mass: 485.88
• IUPAC Name: (5Z)-3-[(3-bromophenyl)methyl]-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2cc([N+](=O)[O-])c(Cl)cc2Cl)C(=O)N1Cc1cccc(Br)c1
• InChI: InChI=1S/C17H9BrCl2N2O4S/c18-11-3-1-2-9(4-11)8-21-16(23)15(27-17(21)24)6-10-5-14(22(25)26)13(20)7-12(10)19/h1-7H,8H2/b15-6-
• InChIKey: YSQQPGWEVOIXPU-UUASQNMZSA-N
• XLogP: 5.90
• TPSA: 80.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.15
LogP ≤ 5	5.90
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-[(2,4-dichloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(3-bromophenyl)methyl]-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126209799) is (5Z)-3-[(3-bromophenyl)methyl]-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-[(3-bromophenyl)methyl]-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cc([N+](=O)[O-])c(Cl)cc2Cl)C(=O)N1Cc1cccc(Br)c1.

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

The InChIKey is YSQQPGWEVOIXPU-UUASQNMZSA-N. The full InChI is InChI=1S/C17H9BrCl2N2O4S/c18-11-3-1-2-9(4-11)8-21-16(23)15(27-17(21)24)6-10-5-14(22(25)26)13(20)7-12(10)19/h1-7H,8H2/b15-6-.

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

(5Z)-3-[(3-bromophenyl)methyl]-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 488.15 g/mol, XLogP of 5.90, 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-[(2,4-dichloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126209799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).