(5Z)-2-(2,3-dimethylphenyl)imino-5-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

C27H29N3OS — CID 137034426

About (5Z)-2-(2,3-dimethylphenyl)imino-5-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(2,3-dimethylphenyl)imino-5-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137034426) has the molecular formula C27H29N3OS and a molecular weight of 443.62 g/mol. Its IUPAC name is (5Z)-2-(2,3-dimethylphenyl)imino-5-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(2,3-dimethylphenyl)imino-5-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137034426
• Molecular Formula: C27H29N3OS
• Molecular Weight: 443.62 g/mol
• Exact Mass: 443.20
• IUPAC Name: (5Z)-2-(2,3-dimethylphenyl)imino-5-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCc1cccc(C)c1-n1c(C)cc(/C=C2\S/C(=N/c3cccc(C)c3C)NC2=O)c1C
• InChI: InChI=1S/C27H29N3OS/c1-7-21-12-8-11-17(3)25(21)30-18(4)14-22(20(30)6)15-24-26(31)29-27(32-24)28-23-13-9-10-16(2)19(23)5/h8-15H,7H2,1-6H3,(H,28,29,31)/b24-15-
• InChIKey: SURKVJOKZGNQOS-IWIPYMOSSA-N
• XLogP: 6.47
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.62
LogP ≤ 5	6.47
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-(2,3-dimethylphenyl)imino-5-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(2,3-dimethylphenyl)imino-5-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 137034426) is (5Z)-2-(2,3-dimethylphenyl)imino-5-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(2,3-dimethylphenyl)imino-5-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(2,3-dimethylphenyl)imino-5-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is CCc1cccc(C)c1-n1c(C)cc(/C=C2\S/C(=N/c3cccc(C)c3C)NC2=O)c1C.

What is the InChIKey of (5Z)-2-(2,3-dimethylphenyl)imino-5-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is SURKVJOKZGNQOS-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H29N3OS/c1-7-21-12-8-11-17(3)25(21)30-18(4)14-22(20(30)6)15-24-26(31)29-27(32-24)28-23-13-9-10-16(2)19(23)5/h8-15H,7H2,1-6H3,(H,28,29,31)/b24-15-.

What are the key properties of (5Z)-2-(2,3-dimethylphenyl)imino-5-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(2,3-dimethylphenyl)imino-5-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 443.62 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(2,3-dimethylphenyl)imino-5-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137034426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).