(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

C18H13BrClN3O3S — CID 137021239

About (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137021239) has the molecular formula C18H13BrClN3O3S and a molecular weight of 466.74 g/mol. Its IUPAC name is (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137021239
• Molecular Formula: C18H13BrClN3O3S
• Molecular Weight: 466.74 g/mol
• Exact Mass: 464.95
• IUPAC Name: (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cc(/N=C2\NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3Cl)S2)cc(C)c1Br
• InChI: InChI=1S/C18H13BrClN3O3S/c1-9-5-12(6-10(2)16(9)19)21-18-22-17(24)15(27-18)8-11-7-13(23(25)26)3-4-14(11)20/h3-8H,1-2H3,(H,21,22,24)/b15-8-
• InChIKey: MPWJSSSRAKMMMA-NVNXTCNLSA-N
• XLogP: 5.52
• TPSA: 84.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.74
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 137021239) is (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is Cc1cc(/N=C2\NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3Cl)S2)cc(C)c1Br.

What is the InChIKey of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is MPWJSSSRAKMMMA-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H13BrClN3O3S/c1-9-5-12(6-10(2)16(9)19)21-18-22-17(24)15(27-18)8-11-7-13(23(25)26)3-4-14(11)20/h3-8H,1-2H3,(H,21,22,24)/b15-8-.

What are the key properties of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 466.74 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137021239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).