(5Z)-2-(3,4-dichlorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one

C21H15Cl2N3O2S — CID 137139630

About (5Z)-2-(3,4-dichlorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(3,4-dichlorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137139630) has the molecular formula C21H15Cl2N3O2S and a molecular weight of 444.34 g/mol. Its IUPAC name is (5Z)-2-(3,4-dichlorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(3,4-dichlorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137139630
• Molecular Formula: C21H15Cl2N3O2S
• Molecular Weight: 444.34 g/mol
• Exact Mass: 443.03
• IUPAC Name: (5Z)-2-(3,4-dichlorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1ccc(-n2cccc2/C=C2\S/C(=N/c3ccc(Cl)c(Cl)c3)NC2=O)cc1
• InChI: InChI=1S/C21H15Cl2N3O2S/c1-28-16-7-5-14(6-8-16)26-10-2-3-15(26)12-19-20(27)25-21(29-19)24-13-4-9-17(22)18(23)11-13/h2-12H,1H3,(H,24,25,27)/b19-12-
• InChIKey: SIGNLWCUSUUNTJ-UNOMPAQXSA-N
• XLogP: 5.68
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.34
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', '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-(3,4-dichlorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(3,4-dichlorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 137139630) is (5Z)-2-(3,4-dichlorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(3,4-dichlorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one is COc1ccc(-n2cccc2/C=C2\S/C(=N/c3ccc(Cl)c(Cl)c3)NC2=O)cc1.

What is the InChIKey of (5Z)-2-(3,4-dichlorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is SIGNLWCUSUUNTJ-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H15Cl2N3O2S/c1-28-16-7-5-14(6-8-16)26-10-2-3-15(26)12-19-20(27)25-21(29-19)24-13-4-9-17(22)18(23)11-13/h2-12H,1H3,(H,24,25,27)/b19-12-.

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

(5Z)-2-(3,4-dichlorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 444.34 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(3,4-dichlorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137139630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).