(5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one

C15H10BrClN2OS2 — CID 137128991

About (5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137128991) has the molecular formula C15H10BrClN2OS2 and a molecular weight of 413.75 g/mol. Its IUPAC name is (5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137128991
• Molecular Formula: C15H10BrClN2OS2
• Molecular Weight: 413.75 g/mol
• Exact Mass: 411.91
• IUPAC Name: (5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C\c2ccc(Br)s2)S1
• InChI: InChI=1S/C15H10BrClN2OS2/c1-8-10(17)3-2-4-11(8)18-15-19-14(20)12(22-15)7-9-5-6-13(16)21-9/h2-7H,1H3,(H,18,19,20)/b12-7+
• InChIKey: KFOFRHSGJVVNHE-KPKJPENVSA-N
• XLogP: 5.36
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.75
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137128991) is (5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C\c2ccc(Br)s2)S1.

What is the InChIKey of (5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is KFOFRHSGJVVNHE-KPKJPENVSA-N. The full InChI is InChI=1S/C15H10BrClN2OS2/c1-8-10(17)3-2-4-11(8)18-15-19-14(20)12(22-15)7-9-5-6-13(16)21-9/h2-7H,1H3,(H,18,19,20)/b12-7+.

What are the key properties of (5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 413.75 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137128991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).