4-chloro-N-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide

C23H17Cl2N3O2S — CID 137126921

About 4-chloro-N-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide

4-chloro-N-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide (PubChem CID 137126921) has the molecular formula C23H17Cl2N3O2S and a molecular weight of 470.38 g/mol. Its IUPAC name is 4-chloro-N-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
• PubChem CID: 137126921
• Molecular Formula: C23H17Cl2N3O2S
• Molecular Weight: 470.38 g/mol
• Exact Mass: 469.04
• IUPAC Name: 4-chloro-N-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
• SMILES: Cc1cc(/C=C2\S/C(=N/C(=O)c3ccc(Cl)cc3)NC2=O)c(C)n1-c1ccc(Cl)cc1
• InChI: InChI=1S/C23H17Cl2N3O2S/c1-13-11-16(14(2)28(13)19-9-7-18(25)8-10-19)12-20-22(30)27-23(31-20)26-21(29)15-3-5-17(24)6-4-15/h3-12H,1-2H3,(H,26,27,29,30)/b20-12-
• InChIKey: RGUULUXEGRZIRD-NDENLUEZSA-N
• XLogP: 5.80
• TPSA: 63.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.38
LogP ≤ 5	5.80
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 4-chloro-N-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?

The IUPAC name of 4-chloro-N-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide (CID 137126921) is 4-chloro-N-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide.

What is the SMILES notation for 4-chloro-N-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?

The canonical SMILES for 4-chloro-N-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide is Cc1cc(/C=C2\S/C(=N/C(=O)c3ccc(Cl)cc3)NC2=O)c(C)n1-c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?

The InChIKey is RGUULUXEGRZIRD-NDENLUEZSA-N. The full InChI is InChI=1S/C23H17Cl2N3O2S/c1-13-11-16(14(2)28(13)19-9-7-18(25)8-10-19)12-20-22(30)27-23(31-20)26-21(29)15-3-5-17(24)6-4-15/h3-12H,1-2H3,(H,26,27,29,30)/b20-12-.

What are the key properties of 4-chloro-N-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?

4-chloro-N-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide has a molecular weight of 470.38 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide is sourced from PubChem (CID 137126921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).