N'-[4-[(5E)-5-[3-[4-(2-benzoylhydrazinyl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide

C28H26N6O6S4 — CID 6201463

About N'-[4-[(5E)-5-[3-[4-(2-benzoylhydrazinyl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide

N'-[4-[(5E)-5-[3-[4-(2-benzoylhydrazinyl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide (PubChem CID 6201463) has the molecular formula C28H26N6O6S4 and a molecular weight of 670.82 g/mol. Its IUPAC name is N'-[4-[(5E)-5-[3-[4-(2-benzoylhydrazinyl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide.

Molecular Properties

• Compound Name: N'-[4-[(5E)-5-[3-[4-(2-benzoylhydrazinyl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
• PubChem CID: 6201463
• Molecular Formula: C28H26N6O6S4
• Molecular Weight: 670.82 g/mol
• Exact Mass: 670.08
• IUPAC Name: N'-[4-[(5E)-5-[3-[4-(2-benzoylhydrazinyl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
• SMILES: O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)NNC(=O)c3ccccc3)C2=O)SC1=S)NNC(=O)c1ccccc1
• InChI: InChI=1S/C28H26N6O6S4/c35-19(29-31-23(37)17-9-3-1-4-10-17)13-7-15-33-25(39)21(43-27(33)41)22-26(40)34(28(42)44-22)16-8-14-20(36)30-32-24(38)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,29,35)(H,30,36)(H,31,37)(H,32,38)/b22-21+
• InChIKey: KFCYENRPGMTFOF-QURGRASLSA-N
• XLogP: 2.40
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.82
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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'-[4-[(5E)-5-[3-[4-(2-benzoylhydrazinyl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?

The IUPAC name of N'-[4-[(5E)-5-[3-[4-(2-benzoylhydrazinyl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide (CID 6201463) is N'-[4-[(5E)-5-[3-[4-(2-benzoylhydrazinyl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide.

What is the SMILES notation for N'-[4-[(5E)-5-[3-[4-(2-benzoylhydrazinyl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?

The canonical SMILES for N'-[4-[(5E)-5-[3-[4-(2-benzoylhydrazinyl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide is O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)NNC(=O)c3ccccc3)C2=O)SC1=S)NNC(=O)c1ccccc1.

What is the InChIKey of N'-[4-[(5E)-5-[3-[4-(2-benzoylhydrazinyl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?

The InChIKey is KFCYENRPGMTFOF-QURGRASLSA-N. The full InChI is InChI=1S/C28H26N6O6S4/c35-19(29-31-23(37)17-9-3-1-4-10-17)13-7-15-33-25(39)21(43-27(33)41)22-26(40)34(28(42)44-22)16-8-14-20(36)30-32-24(38)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,29,35)(H,30,36)(H,31,37)(H,32,38)/b22-21+.

What are the key properties of N'-[4-[(5E)-5-[3-[4-(2-benzoylhydrazinyl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?

N'-[4-[(5E)-5-[3-[4-(2-benzoylhydrazinyl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide has a molecular weight of 670.82 g/mol, XLogP of 2.40, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[(5E)-5-[3-[4-(2-benzoylhydrazinyl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide is sourced from PubChem (CID 6201463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).