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

C23H21N5O4S3 — CID 4757925

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

N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide (PubChem CID 4757925) 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]-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide.

Molecular Properties

• Compound Name: N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide
• PubChem CID: 4757925
• Molecular Formula: C23H21N5O4S3
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.08
• IUPAC Name: N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide
• SMILES: COc1ccccc1C=C1SC(=S)N(CCC(=O)NNC(=O)CSc2nc3ccccc3[nH]2)C1=O
• InChI: InChI=1S/C23H21N5O4S3/c1-32-17-9-5-2-6-14(17)12-18-21(31)28(23(33)35-18)11-10-19(29)26-27-20(30)13-34-22-24-15-7-3-4-8-16(15)25-22/h2-9,12H,10-11,13H2,1H3,(H,24,25)(H,26,29)(H,27,30)
• InChIKey: OINQRFSLVAWXSI-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]-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide?

The IUPAC name of N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide (CID 4757925) is N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide.

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

The canonical SMILES for N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide is COc1ccccc1C=C1SC(=S)N(CCC(=O)NNC(=O)CSc2nc3ccccc3[nH]2)C1=O.

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

The InChIKey is OINQRFSLVAWXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4S3/c1-32-17-9-5-2-6-14(17)12-18-21(31)28(23(33)35-18)11-10-19(29)26-27-20(30)13-34-22-24-15-7-3-4-8-16(15)25-22/h2-9,12H,10-11,13H2,1H3,(H,24,25)(H,26,29)(H,27,30).

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

N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide 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]-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide is sourced from PubChem (CID 4757925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).