4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(2,4-dinitrophenyl)butanehydrazide

C20H16ClN5O6S2 — CID 3637162

About 4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(2,4-dinitrophenyl)butanehydrazide

4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(2,4-dinitrophenyl)butanehydrazide (PubChem CID 3637162) has the molecular formula C20H16ClN5O6S2 and a molecular weight of 521.96 g/mol. Its IUPAC name is 4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(2,4-dinitrophenyl)butanehydrazide.

Molecular Properties

• Compound Name: 4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(2,4-dinitrophenyl)butanehydrazide
• PubChem CID: 3637162
• Molecular Formula: C20H16ClN5O6S2
• Molecular Weight: 521.96 g/mol
• Exact Mass: 521.02
• IUPAC Name: 4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(2,4-dinitrophenyl)butanehydrazide
• SMILES: O=C(CCCN1C(=O)C(=Cc2ccccc2Cl)SC1=S)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C20H16ClN5O6S2/c21-14-5-2-1-4-12(14)10-17-19(28)24(20(33)34-17)9-3-6-18(27)23-22-15-8-7-13(25(29)30)11-16(15)26(31)32/h1-2,4-5,7-8,10-11,22H,3,6,9H2,(H,23,27)
• InChIKey: CFRKPGMFLMPZKI-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 147.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.96
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(2,4-dinitrophenyl)butanehydrazide?

The IUPAC name of 4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(2,4-dinitrophenyl)butanehydrazide (CID 3637162) is 4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(2,4-dinitrophenyl)butanehydrazide.

What is the SMILES notation for 4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(2,4-dinitrophenyl)butanehydrazide?

The canonical SMILES for 4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(2,4-dinitrophenyl)butanehydrazide is O=C(CCCN1C(=O)C(=Cc2ccccc2Cl)SC1=S)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of 4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(2,4-dinitrophenyl)butanehydrazide?

The InChIKey is CFRKPGMFLMPZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O6S2/c21-14-5-2-1-4-12(14)10-17-19(28)24(20(33)34-17)9-3-6-18(27)23-22-15-8-7-13(25(29)30)11-16(15)26(31)32/h1-2,4-5,7-8,10-11,22H,3,6,9H2,(H,23,27).

What are the key properties of 4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(2,4-dinitrophenyl)butanehydrazide?

4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(2,4-dinitrophenyl)butanehydrazide has a molecular weight of 521.96 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(2,4-dinitrophenyl)butanehydrazide is sourced from PubChem (CID 3637162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).