[2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone

C25H19Cl2N5OS — CID 4968780

About [2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone

[2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone (PubChem CID 4968780) has the molecular formula C25H19Cl2N5OS and a molecular weight of 508.43 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone.

Molecular Properties

• Compound Name: [2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone
• PubChem CID: 4968780
• Molecular Formula: C25H19Cl2N5OS
• Molecular Weight: 508.43 g/mol
• Exact Mass: 507.07
• IUPAC Name: [2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone
• SMILES: CC1CN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)/C(=N/c2ccc(Cl)c(Cl)c2)S1
• InChI: InChI=1S/C25H19Cl2N5OS/c1-16-14-31(25(34-16)29-18-9-10-21(26)22(27)12-18)24(33)20-15-32(19-7-3-2-4-8-19)30-23(20)17-6-5-11-28-13-17/h2-13,15-16H,14H2,1H3/b29-25-
• InChIKey: QKHRNDLFZBBIPT-GNVQSUKOSA-N
• XLogP: 6.51
• TPSA: 63.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.43
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone?

The IUPAC name of [2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone (CID 4968780) is [2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone.

What is the SMILES notation for [2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone?

The canonical SMILES for [2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone is CC1CN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)/C(=N/c2ccc(Cl)c(Cl)c2)S1.

What is the InChIKey of [2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone?

The InChIKey is QKHRNDLFZBBIPT-GNVQSUKOSA-N. The full InChI is InChI=1S/C25H19Cl2N5OS/c1-16-14-31(25(34-16)29-18-9-10-21(26)22(27)12-18)24(33)20-15-32(19-7-3-2-4-8-19)30-23(20)17-6-5-11-28-13-17/h2-13,15-16H,14H2,1H3/b29-25-.

What are the key properties of [2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone?

[2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone has a molecular weight of 508.43 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 4968780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).