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

C27H23ClN2O3S — CID 3511193

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

5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-(3,5-dimethylphenyl)-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 3511193) has the molecular formula C27H23ClN2O3S and a molecular weight of 491.01 g/mol. Its IUPAC name is 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-(3,5-dimethylphenyl)-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-(3,5-dimethylphenyl)-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 3511193
• Molecular Formula: C27H23ClN2O3S
• Molecular Weight: 491.01 g/mol
• Exact Mass: 490.11
• IUPAC Name: 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-(3,5-dimethylphenyl)-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1cc(C)cc(/N=C2\SC(=Cc3cc4c(cc3Cl)OCO4)C(=O)N2c2cc(C)cc(C)c2)c1
• InChI: InChI=1S/C27H23ClN2O3S/c1-15-5-16(2)8-20(7-15)29-27-30(21-9-17(3)6-18(4)10-21)26(31)25(34-27)12-19-11-23-24(13-22(19)28)33-14-32-23/h5-13H,14H2,1-4H3/b25-12?,29-27-
• InChIKey: OOJBKVSXZCQMSW-USKTUCCUSA-N
• XLogP: 7.11
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.01
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-(3,5-dimethylphenyl)-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-(3,5-dimethylphenyl)-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 3511193) is 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-(3,5-dimethylphenyl)-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-(3,5-dimethylphenyl)-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one is Cc1cc(C)cc(/N=C2\SC(=Cc3cc4c(cc3Cl)OCO4)C(=O)N2c2cc(C)cc(C)c2)c1.

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

The InChIKey is OOJBKVSXZCQMSW-USKTUCCUSA-N. The full InChI is InChI=1S/C27H23ClN2O3S/c1-15-5-16(2)8-20(7-15)29-27-30(21-9-17(3)6-18(4)10-21)26(31)25(34-27)12-19-11-23-24(13-22(19)28)33-14-32-23/h5-13H,14H2,1-4H3/b25-12?,29-27-.

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

5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-(3,5-dimethylphenyl)-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 491.01 g/mol, XLogP of 7.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-(3,5-dimethylphenyl)-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3511193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).