(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

C26H25BrClN3OS — CID 137107566

About (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137107566) has the molecular formula C26H25BrClN3OS and a molecular weight of 542.93 g/mol. Its IUPAC name is (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137107566
• Molecular Formula: C26H25BrClN3OS
• Molecular Weight: 542.93 g/mol
• Exact Mass: 541.06
• IUPAC Name: (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cc(/C=C2\S/C(=N/c3ccc(Br)c(Cl)c3)NC2=O)c(C)n1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C26H25BrClN3OS/c1-15-12-17(16(2)31(15)20-9-6-18(7-10-20)26(3,4)5)13-23-24(32)30-25(33-23)29-19-8-11-21(27)22(28)14-19/h6-14H,1-5H3,(H,29,30,32)/b23-13-
• InChIKey: JXLWAMYJLGYGCX-QRVIBDJDSA-N
• XLogP: 7.70
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.93
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', '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 (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 137107566) is (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is Cc1cc(/C=C2\S/C(=N/c3ccc(Br)c(Cl)c3)NC2=O)c(C)n1-c1ccc(C(C)(C)C)cc1.

What is the InChIKey of (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is JXLWAMYJLGYGCX-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H25BrClN3OS/c1-15-12-17(16(2)31(15)20-9-6-18(7-10-20)26(3,4)5)13-23-24(32)30-25(33-23)29-19-8-11-21(27)22(28)14-19/h6-14H,1-5H3,(H,29,30,32)/b23-13-.

What are the key properties of (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 542.93 g/mol, XLogP of 7.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137107566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).