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

C25H24ClN3OS — CID 137162658

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

(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137162658) has the molecular formula C25H24ClN3OS and a molecular weight of 450.01 g/mol. Its IUPAC name is (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137162658
• Molecular Formula: C25H24ClN3OS
• Molecular Weight: 450.01 g/mol
• Exact Mass: 449.13
• IUPAC Name: (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cc(Cl)ccc1/N=C1\NC(=O)/C(=C/c2cc(C)n(-c3c(C)cccc3C)c2C)S1
• InChI: InChI=1S/C25H24ClN3OS/c1-14-7-6-8-15(2)23(14)29-17(4)12-19(18(29)5)13-22-24(30)28-25(31-22)27-21-10-9-20(26)11-16(21)3/h6-13H,1-5H3,(H,27,28,30)/b22-13-
• InChIKey: JVWGFBXCVBGJIV-XKZIYDEJSA-N
• XLogP: 6.56
• TPSA: 46.39 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	450.01
LogP ≤ 5	6.56
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-(4-chloro-2-methylphenyl)imino-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 137162658) is (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is Cc1cc(Cl)ccc1/N=C1\NC(=O)/C(=C/c2cc(C)n(-c3c(C)cccc3C)c2C)S1.

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

The InChIKey is JVWGFBXCVBGJIV-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H24ClN3OS/c1-14-7-6-8-15(2)23(14)29-17(4)12-19(18(29)5)13-22-24(30)28-25(31-22)27-21-10-9-20(26)11-16(21)3/h6-13H,1-5H3,(H,27,28,30)/b22-13-.

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

(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 450.01 g/mol, XLogP of 6.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137162658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).