(2E,5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one

C18H13BrN4O2S2 — CID 18845746

About (2E,5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one

(2E,5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one (PubChem CID 18845746) has the molecular formula C18H13BrN4O2S2 and a molecular weight of 461.37 g/mol. Its IUPAC name is (2E,5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
• PubChem CID: 18845746
• Molecular Formula: C18H13BrN4O2S2
• Molecular Weight: 461.37 g/mol
• Exact Mass: 459.97
• IUPAC Name: (2E,5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
• SMILES: Cc1nnc(/N=C2/S/C(=C/c3ccc(-c4ccc(Br)cc4)o3)C(=O)N2C)s1
• InChI: InChI=1S/C18H13BrN4O2S2/c1-10-21-22-17(26-10)20-18-23(2)16(24)15(27-18)9-13-7-8-14(25-13)11-3-5-12(19)6-4-11/h3-9H,1-2H3/b15-9+,20-18+
• InChIKey: LFXUOWKBMHKLGQ-BNLFLZSFSA-N
• XLogP: 5.10
• TPSA: 71.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.37
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one (CID 18845746) is (2E,5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one is Cc1nnc(/N=C2/S/C(=C/c3ccc(-c4ccc(Br)cc4)o3)C(=O)N2C)s1.

What is the InChIKey of (2E,5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one?

The InChIKey is LFXUOWKBMHKLGQ-BNLFLZSFSA-N. The full InChI is InChI=1S/C18H13BrN4O2S2/c1-10-21-22-17(26-10)20-18-23(2)16(24)15(27-18)9-13-7-8-14(25-13)11-3-5-12(19)6-4-11/h3-9H,1-2H3/b15-9+,20-18+.

What are the key properties of (2E,5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one?

(2E,5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one has a molecular weight of 461.37 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18845746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).