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

C30H26N10O6S6 — CID 4756163

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

N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-3-[5-[3-[3-[2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide (PubChem CID 4756163) has the molecular formula C30H26N10O6S6 and a molecular weight of 815.00 g/mol. Its IUPAC name is N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-3-[5-[3-[3-[2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide.

Molecular Properties

• Compound Name: N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-3-[5-[3-[3-[2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide
• PubChem CID: 4756163
• Molecular Formula: C30H26N10O6S6
• Molecular Weight: 815.00 g/mol
• Exact Mass: 814.04
• IUPAC Name: N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-3-[5-[3-[3-[2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide
• SMILES: O=C(CCN1C(=O)C(=C2SC(=S)N(CCC(=O)NNC(=O)CSc3nc4ccccc4[nH]3)C2=O)SC1=S)NNC(=O)CSc1nc2ccccc2[nH]1
• InChI: InChI=1S/C30H26N10O6S6/c41-19(35-37-21(43)13-49-27-31-15-5-1-2-6-16(15)32-27)9-11-39-25(45)23(51-29(39)47)24-26(46)40(30(48)52-24)12-10-20(42)36-38-22(44)14-50-28-33-17-7-3-4-8-18(17)34-28/h1-8H,9-14H2,(H,31,32)(H,33,34)(H,35,41)(H,36,42)(H,37,43)(H,38,44)
• InChIKey: HBNRMQHWAFIEPW-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 214.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.00
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-[3-[3-[2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide?

The IUPAC name of N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-3-[5-[3-[3-[2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide (CID 4756163) is N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-3-[5-[3-[3-[2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-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-[3-[3-[2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide?

The canonical SMILES for N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-3-[5-[3-[3-[2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide is O=C(CCN1C(=O)C(=C2SC(=S)N(CCC(=O)NNC(=O)CSc3nc4ccccc4[nH]3)C2=O)SC1=S)NNC(=O)CSc1nc2ccccc2[nH]1.

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

The InChIKey is HBNRMQHWAFIEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N10O6S6/c41-19(35-37-21(43)13-49-27-31-15-5-1-2-6-16(15)32-27)9-11-39-25(45)23(51-29(39)47)24-26(46)40(30(48)52-24)12-10-20(42)36-38-22(44)14-50-28-33-17-7-3-4-8-18(17)34-28/h1-8H,9-14H2,(H,31,32)(H,33,34)(H,35,41)(H,36,42)(H,37,43)(H,38,44).

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

N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-3-[5-[3-[3-[2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide has a molecular weight of 815.00 g/mol, XLogP of 2.33, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-3-[5-[3-[3-[2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide is sourced from PubChem (CID 4756163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).