3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide

C24H20Cl2N4O3S2 — CID 4638840

About 3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide

3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide (PubChem CID 4638840) has the molecular formula C24H20Cl2N4O3S2 and a molecular weight of 547.49 g/mol. Its IUPAC name is 3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide.

Molecular Properties

• Compound Name: 3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
• PubChem CID: 4638840
• Molecular Formula: C24H20Cl2N4O3S2
• Molecular Weight: 547.49 g/mol
• Exact Mass: 546.04
• IUPAC Name: 3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
• SMILES: Cc1c(NC(=O)CCN2C(=O)C(=Cc3ccc(Cl)cc3Cl)SC2=S)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C24H20Cl2N4O3S2/c1-14-21(23(33)30(28(14)2)17-6-4-3-5-7-17)27-20(31)10-11-29-22(32)19(35-24(29)34)12-15-8-9-16(25)13-18(15)26/h3-9,12-13H,10-11H2,1-2H3,(H,27,31)
• InChIKey: SXXNHIOCVNFJBK-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 76.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.49
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?

The IUPAC name of 3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide (CID 4638840) is 3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide.

What is the SMILES notation for 3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?

The canonical SMILES for 3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide is Cc1c(NC(=O)CCN2C(=O)C(=Cc3ccc(Cl)cc3Cl)SC2=S)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?

The InChIKey is SXXNHIOCVNFJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N4O3S2/c1-14-21(23(33)30(28(14)2)17-6-4-3-5-7-17)27-20(31)10-11-29-22(32)19(35-24(29)34)12-15-8-9-16(25)13-18(15)26/h3-9,12-13H,10-11H2,1-2H3,(H,27,31).

What are the key properties of 3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?

3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide has a molecular weight of 547.49 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide is sourced from PubChem (CID 4638840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).