(5Z)-2-(4-bromophenyl)imino-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

C23H19BrIN3OS — CID 137107619

About (5Z)-2-(4-bromophenyl)imino-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-bromophenyl)imino-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137107619) has the molecular formula C23H19BrIN3OS and a molecular weight of 592.30 g/mol. Its IUPAC name is (5Z)-2-(4-bromophenyl)imino-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-bromophenyl)imino-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137107619
• Molecular Formula: C23H19BrIN3OS
• Molecular Weight: 592.30 g/mol
• Exact Mass: 590.95
• IUPAC Name: (5Z)-2-(4-bromophenyl)imino-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cc(-n2c(C)cc(/C=C3\S/C(=N/c4ccc(Br)cc4)NC3=O)c2C)ccc1I
• InChI: InChI=1S/C23H19BrIN3OS/c1-13-10-19(8-9-20(13)25)28-14(2)11-16(15(28)3)12-21-22(29)27-23(30-21)26-18-6-4-17(24)5-7-18/h4-12H,1-3H3,(H,26,27,29)/b21-12-
• InChIKey: VAMLILJLUJGCJL-MTJSOVHGSA-N
• XLogP: 6.66
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.30
LogP ≤ 5	6.66
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-bromophenyl)imino-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-bromophenyl)imino-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 137107619) is (5Z)-2-(4-bromophenyl)imino-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(4-bromophenyl)imino-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(4-bromophenyl)imino-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is Cc1cc(-n2c(C)cc(/C=C3\S/C(=N/c4ccc(Br)cc4)NC3=O)c2C)ccc1I.

What is the InChIKey of (5Z)-2-(4-bromophenyl)imino-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is VAMLILJLUJGCJL-MTJSOVHGSA-N. The full InChI is InChI=1S/C23H19BrIN3OS/c1-13-10-19(8-9-20(13)25)28-14(2)11-16(15(28)3)12-21-22(29)27-23(30-21)26-18-6-4-17(24)5-7-18/h4-12H,1-3H3,(H,26,27,29)/b21-12-.

What are the key properties of (5Z)-2-(4-bromophenyl)imino-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(4-bromophenyl)imino-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 592.30 g/mol, XLogP of 6.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-bromophenyl)imino-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137107619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).