N-[2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C19H17Cl2N5O5S — CID 24536800

About N-[2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-[2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 24536800) has the molecular formula C19H17Cl2N5O5S and a molecular weight of 498.35 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
• PubChem CID: 24536800
• Molecular Formula: C19H17Cl2N5O5S
• Molecular Weight: 498.35 g/mol
• Exact Mass: 497.03
• IUPAC Name: N-[2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
• SMILES: Cc1nn(CC(=O)NCCN2C(=O)S/C(=C\c3ccc(Cl)cc3Cl)C2=O)c(C)c1[N+](=O)[O-]
• InChI: InChI=1S/C19H17Cl2N5O5S/c1-10-17(26(30)31)11(2)25(23-10)9-16(27)22-5-6-24-18(28)15(32-19(24)29)7-12-3-4-13(20)8-14(12)21/h3-4,7-8H,5-6,9H2,1-2H3,(H,22,27)/b15-7-
• InChIKey: LUCZVHZHKJISEE-CHHVJCJISA-N
• XLogP: 3.57
• TPSA: 127.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.35
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?

The IUPAC name of N-[2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 24536800) is N-[2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

What is the SMILES notation for N-[2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?

The canonical SMILES for N-[2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)NCCN2C(=O)S/C(=C\c3ccc(Cl)cc3Cl)C2=O)c(C)c1[N+](=O)[O-].

What is the InChIKey of N-[2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?

The InChIKey is LUCZVHZHKJISEE-CHHVJCJISA-N. The full InChI is InChI=1S/C19H17Cl2N5O5S/c1-10-17(26(30)31)11(2)25(23-10)9-16(27)22-5-6-24-18(28)15(32-19(24)29)7-12-3-4-13(20)8-14(12)21/h3-4,7-8H,5-6,9H2,1-2H3,(H,22,27)/b15-7-.

What are the key properties of N-[2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?

N-[2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 498.35 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 24536800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).