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

C24H22BrN3O2S — CID 137131352

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

(5Z)-2-(4-bromophenyl)imino-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137131352) has the molecular formula C24H22BrN3O2S and a molecular weight of 496.43 g/mol. Its IUPAC name is (5Z)-2-(4-bromophenyl)imino-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-bromophenyl)imino-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137131352
• Molecular Formula: C24H22BrN3O2S
• Molecular Weight: 496.43 g/mol
• Exact Mass: 495.06
• IUPAC Name: (5Z)-2-(4-bromophenyl)imino-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(-n2c(C)cc(/C=C3\S/C(=N/c4ccc(Br)cc4)NC3=O)c2C)cc1
• InChI: InChI=1S/C24H22BrN3O2S/c1-4-30-21-11-9-20(10-12-21)28-15(2)13-17(16(28)3)14-22-23(29)27-24(31-22)26-19-7-5-18(25)6-8-19/h5-14H,4H2,1-3H3,(H,26,27,29)/b22-14-
• InChIKey: MSPJKAJLZYHCOW-HMAPJEAMSA-N
• XLogP: 6.15
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.43
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-bromophenyl)imino-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-bromophenyl)imino-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 137131352) is (5Z)-2-(4-bromophenyl)imino-5-[[1-(4-ethoxyphenyl)-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-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(4-bromophenyl)imino-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is CCOc1ccc(-n2c(C)cc(/C=C3\S/C(=N/c4ccc(Br)cc4)NC3=O)c2C)cc1.

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

The InChIKey is MSPJKAJLZYHCOW-HMAPJEAMSA-N. The full InChI is InChI=1S/C24H22BrN3O2S/c1-4-30-21-11-9-20(10-12-21)28-15(2)13-17(16(28)3)14-22-23(29)27-24(31-22)26-19-7-5-18(25)6-8-19/h5-14H,4H2,1-3H3,(H,26,27,29)/b22-14-.

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

(5Z)-2-(4-bromophenyl)imino-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 496.43 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-bromophenyl)imino-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137131352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).