(5Z)-2-(3,4-dimethylphenyl)imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one

C29H25N3OS — CID 137108014

About (5Z)-2-(3,4-dimethylphenyl)imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(3,4-dimethylphenyl)imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137108014) has the molecular formula C29H25N3OS and a molecular weight of 463.61 g/mol. Its IUPAC name is (5Z)-2-(3,4-dimethylphenyl)imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(3,4-dimethylphenyl)imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137108014
• Molecular Formula: C29H25N3OS
• Molecular Weight: 463.61 g/mol
• Exact Mass: 463.17
• IUPAC Name: (5Z)-2-(3,4-dimethylphenyl)imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(/N=C2/NC(=O)/C(=C/c3cc(C)n(-c4ccccc4)c3-c3ccccc3)S2)cc1C
• InChI: InChI=1S/C29H25N3OS/c1-19-14-15-24(16-20(19)2)30-29-31-28(33)26(34-29)18-23-17-21(3)32(25-12-8-5-9-13-25)27(23)22-10-6-4-7-11-22/h4-18H,1-3H3,(H,30,31,33)/b26-18-
• InChIKey: MRWZHMRHVIPAOT-ITYLOYPMSA-N
• XLogP: 6.96
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.61
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-(3,4-dimethylphenyl)imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(3,4-dimethylphenyl)imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one (CID 137108014) is (5Z)-2-(3,4-dimethylphenyl)imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(3,4-dimethylphenyl)imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one is Cc1ccc(/N=C2/NC(=O)/C(=C/c3cc(C)n(-c4ccccc4)c3-c3ccccc3)S2)cc1C.

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

The InChIKey is MRWZHMRHVIPAOT-ITYLOYPMSA-N. The full InChI is InChI=1S/C29H25N3OS/c1-19-14-15-24(16-20(19)2)30-29-31-28(33)26(34-29)18-23-17-21(3)32(25-12-8-5-9-13-25)27(23)22-10-6-4-7-11-22/h4-18H,1-3H3,(H,30,31,33)/b26-18-.

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

(5Z)-2-(3,4-dimethylphenyl)imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 463.61 g/mol, XLogP of 6.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(3,4-dimethylphenyl)imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137108014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).