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

C32H30N10O6S6 — CID 6201498

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

N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-4-[(5E)-5-[3-[4-[2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide (PubChem CID 6201498) has the molecular formula C32H30N10O6S6 and a molecular weight of 843.06 g/mol. Its IUPAC name is N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-4-[(5E)-5-[3-[4-[2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide.

Molecular Properties

• Compound Name: N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-4-[(5E)-5-[3-[4-[2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide
• PubChem CID: 6201498
• Molecular Formula: C32H30N10O6S6
• Molecular Weight: 843.06 g/mol
• Exact Mass: 842.07
• IUPAC Name: N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-4-[(5E)-5-[3-[4-[2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide
• SMILES: O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)NNC(=O)CSc3nc4ccccc4[nH]3)C2=O)SC1=S)NNC(=O)CSc1nc2ccccc2[nH]1
• InChI: InChI=1S/C32H30N10O6S6/c43-21(37-39-23(45)15-51-29-33-17-7-1-2-8-18(17)34-29)11-5-13-41-27(47)25(53-31(41)49)26-28(48)42(32(50)54-26)14-6-12-22(44)38-40-24(46)16-52-30-35-19-9-3-4-10-20(19)36-30/h1-4,7-10H,5-6,11-16H2,(H,33,34)(H,35,36)(H,37,43)(H,38,44)(H,39,45)(H,40,46)/b26-25+
• InChIKey: IRHSNAKHQKDMSN-OCEACIFDSA-N
• XLogP: 3.11
• TPSA: 214.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.06
LogP ≤ 5	3.11
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]-4-[(5E)-5-[3-[4-[2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide?

The IUPAC name of N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-4-[(5E)-5-[3-[4-[2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide (CID 6201498) is N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-4-[(5E)-5-[3-[4-[2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide.

What is the SMILES notation for N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-4-[(5E)-5-[3-[4-[2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide?

The canonical SMILES for N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-4-[(5E)-5-[3-[4-[2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide is O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=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]-4-[(5E)-5-[3-[4-[2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide?

The InChIKey is IRHSNAKHQKDMSN-OCEACIFDSA-N. The full InChI is InChI=1S/C32H30N10O6S6/c43-21(37-39-23(45)15-51-29-33-17-7-1-2-8-18(17)34-29)11-5-13-41-27(47)25(53-31(41)49)26-28(48)42(32(50)54-26)14-6-12-22(44)38-40-24(46)16-52-30-35-19-9-3-4-10-20(19)36-30/h1-4,7-10H,5-6,11-16H2,(H,33,34)(H,35,36)(H,37,43)(H,38,44)(H,39,45)(H,40,46)/b26-25+.

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

N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-4-[(5E)-5-[3-[4-[2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide has a molecular weight of 843.06 g/mol, XLogP of 3.11, 14 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]-4-[(5E)-5-[3-[4-[2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide is sourced from PubChem (CID 6201498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).