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

C27H29ClN4OS — CID 137136620

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

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137136620) has the molecular formula C27H29ClN4OS and a molecular weight of 493.08 g/mol. Its IUPAC name is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137136620
• Molecular Formula: C27H29ClN4OS
• Molecular Weight: 493.08 g/mol
• Exact Mass: 492.18
• IUPAC Name: (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCN(CC)c1ccc(-n2c(C)cc(/C=C3/S/C(=N\c4cccc(Cl)c4C)NC3=O)c2C)cc1
• InChI: InChI=1S/C27H29ClN4OS/c1-6-31(7-2)21-11-13-22(14-12-21)32-17(3)15-20(19(32)5)16-25-26(33)30-27(34-25)29-24-10-8-9-23(28)18(24)4/h8-16H,6-7H2,1-5H3,(H,29,30,33)/b25-16+
• InChIKey: HHWBJIMNCXKUKH-PCLIKHOPSA-N
• XLogP: 6.79
• TPSA: 49.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.08
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 137136620) is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is CCN(CC)c1ccc(-n2c(C)cc(/C=C3/S/C(=N\c4cccc(Cl)c4C)NC3=O)c2C)cc1.

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

The InChIKey is HHWBJIMNCXKUKH-PCLIKHOPSA-N. The full InChI is InChI=1S/C27H29ClN4OS/c1-6-31(7-2)21-11-13-22(14-12-21)32-17(3)15-20(19(32)5)16-25-26(33)30-27(34-25)29-24-10-8-9-23(28)18(24)4/h8-16H,6-7H2,1-5H3,(H,29,30,33)/b25-16+.

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

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 493.08 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137136620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).