(5Z)-2-(4-chlorophenyl)imino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one

C24H23ClN4OS — CID 126086570

About (5Z)-2-(4-chlorophenyl)imino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one

(5Z)-2-(4-chlorophenyl)imino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one (PubChem CID 126086570) has the molecular formula C24H23ClN4OS and a molecular weight of 451.00 g/mol. Its IUPAC name is (5Z)-2-(4-chlorophenyl)imino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-chlorophenyl)imino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one
• PubChem CID: 126086570
• Molecular Formula: C24H23ClN4OS
• Molecular Weight: 451.00 g/mol
• Exact Mass: 450.13
• IUPAC Name: (5Z)-2-(4-chlorophenyl)imino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one
• SMILES: CCCN1C(=O)/C(=C/c2cc(C)n(-c3cccnc3)c2C)S/C1=N/c1ccc(Cl)cc1
• InChI: InChI=1S/C24H23ClN4OS/c1-4-12-28-23(30)22(31-24(28)27-20-9-7-19(25)8-10-20)14-18-13-16(2)29(17(18)3)21-6-5-11-26-15-21/h5-11,13-15H,4,12H2,1-3H3/b22-14-,27-24+
• InChIKey: MWSVSFLZEBQARX-GKOYHKHUSA-N
• XLogP: 6.16
• TPSA: 50.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.00
LogP ≤ 5	6.16
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 (5Z)-2-(4-chlorophenyl)imino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-chlorophenyl)imino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one (CID 126086570) is (5Z)-2-(4-chlorophenyl)imino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(4-chlorophenyl)imino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(4-chlorophenyl)imino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C/c2cc(C)n(-c3cccnc3)c2C)S/C1=N/c1ccc(Cl)cc1.

What is the InChIKey of (5Z)-2-(4-chlorophenyl)imino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one?

The InChIKey is MWSVSFLZEBQARX-GKOYHKHUSA-N. The full InChI is InChI=1S/C24H23ClN4OS/c1-4-12-28-23(30)22(31-24(28)27-20-9-7-19(25)8-10-20)14-18-13-16(2)29(17(18)3)21-6-5-11-26-15-21/h5-11,13-15H,4,12H2,1-3H3/b22-14-,27-24+.

What are the key properties of (5Z)-2-(4-chlorophenyl)imino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one?

(5Z)-2-(4-chlorophenyl)imino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one has a molecular weight of 451.00 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-chlorophenyl)imino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126086570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).