2-(2,4-dimethylphenyl)imino-5-[[2-(3-pyrrolidin-3-ylpropylamino)-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one

C22H27N5OS2 — CID 137037535

About 2-(2,4-dimethylphenyl)imino-5-[[2-(3-pyrrolidin-3-ylpropylamino)-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one

2-(2,4-dimethylphenyl)imino-5-[[2-(3-pyrrolidin-3-ylpropylamino)-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137037535) has the molecular formula C22H27N5OS2 and a molecular weight of 441.63 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)imino-5-[[2-(3-pyrrolidin-3-ylpropylamino)-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(2,4-dimethylphenyl)imino-5-[[2-(3-pyrrolidin-3-ylpropylamino)-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137037535
• Molecular Formula: C22H27N5OS2
• Molecular Weight: 441.63 g/mol
• Exact Mass: 441.17
• IUPAC Name: 2-(2,4-dimethylphenyl)imino-5-[[2-(3-pyrrolidin-3-ylpropylamino)-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(/N=C2/NC(=O)C(=Cc3cnc(NCCCC4CCNC4)s3)S2)c(C)c1
• InChI: InChI=1S/C22H27N5OS2/c1-14-5-6-18(15(2)10-14)26-22-27-20(28)19(30-22)11-17-13-25-21(29-17)24-8-3-4-16-7-9-23-12-16/h5-6,10-11,13,16,23H,3-4,7-9,12H2,1-2H3,(H,24,25)(H,26,27,28)
• InChIKey: OBAJFYMXMNSGNR-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 78.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.63
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 2-(2,4-dimethylphenyl)imino-5-[[2-(3-pyrrolidin-3-ylpropylamino)-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 2-(2,4-dimethylphenyl)imino-5-[[2-(3-pyrrolidin-3-ylpropylamino)-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one (CID 137037535) is 2-(2,4-dimethylphenyl)imino-5-[[2-(3-pyrrolidin-3-ylpropylamino)-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-(2,4-dimethylphenyl)imino-5-[[2-(3-pyrrolidin-3-ylpropylamino)-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one is Cc1ccc(/N=C2/NC(=O)C(=Cc3cnc(NCCCC4CCNC4)s3)S2)c(C)c1.

What is the InChIKey of 2-(2,4-dimethylphenyl)imino-5-[[2-(3-pyrrolidin-3-ylpropylamino)-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is OBAJFYMXMNSGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS2/c1-14-5-6-18(15(2)10-14)26-22-27-20(28)19(30-22)11-17-13-25-21(29-17)24-8-3-4-16-7-9-23-12-16/h5-6,10-11,13,16,23H,3-4,7-9,12H2,1-2H3,(H,24,25)(H,26,27,28).

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

2-(2,4-dimethylphenyl)imino-5-[[2-(3-pyrrolidin-3-ylpropylamino)-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 441.63 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dimethylphenyl)imino-5-[[2-(3-pyrrolidin-3-ylpropylamino)-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137037535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).