N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetohydrazide

C23H21N5O4S3 — CID 4756791

About N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetohydrazide

N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetohydrazide (PubChem CID 4756791) has the molecular formula C23H21N5O4S3 and a molecular weight of 527.65 g/mol. Its IUPAC name is N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetohydrazide.

Molecular Properties

• Compound Name: N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetohydrazide
• PubChem CID: 4756791
• Molecular Formula: C23H21N5O4S3
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.08
• IUPAC Name: N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetohydrazide
• SMILES: CCOc1ccc(C=C2SC(=S)N(CC(=O)NNC(=O)CSc3nc4ccccc4[nH]3)C2=O)cc1
• InChI: InChI=1S/C23H21N5O4S3/c1-2-32-15-9-7-14(8-10-15)11-18-21(31)28(23(33)35-18)12-19(29)26-27-20(30)13-34-22-24-16-5-3-4-6-17(16)25-22/h3-11H,2,12-13H2,1H3,(H,24,25)(H,26,29)(H,27,30)
• InChIKey: WVXZGWXHHKLDJM-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetohydrazide?

The IUPAC name of N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetohydrazide (CID 4756791) is N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetohydrazide.

What is the SMILES notation for N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetohydrazide?

The canonical SMILES for N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetohydrazide is CCOc1ccc(C=C2SC(=S)N(CC(=O)NNC(=O)CSc3nc4ccccc4[nH]3)C2=O)cc1.

What is the InChIKey of N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetohydrazide?

The InChIKey is WVXZGWXHHKLDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4S3/c1-2-32-15-9-7-14(8-10-15)11-18-21(31)28(23(33)35-18)12-19(29)26-27-20(30)13-34-22-24-16-5-3-4-6-17(16)25-22/h3-11H,2,12-13H2,1H3,(H,24,25)(H,26,29)(H,27,30).

What are the key properties of N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetohydrazide?

N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetohydrazide has a molecular weight of 527.65 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetohydrazide is sourced from PubChem (CID 4756791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).