N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide

C25H24N4O4S3 — CID 6203316

About N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide

N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide (PubChem CID 6203316) has the molecular formula C25H24N4O4S3 and a molecular weight of 540.69 g/mol. Its IUPAC name is N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide.

Molecular Properties

• Compound Name: N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide
• PubChem CID: 6203316
• Molecular Formula: C25H24N4O4S3
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.10
• IUPAC Name: N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide
• SMILES: O=C(CCCCCN1C(=O)/C(=C/c2ccccc2)SC1=S)NNC(=O)CSc1nc2ccccc2o1
• InChI: InChI=1S/C25H24N4O4S3/c30-21(27-28-22(31)16-35-24-26-18-11-6-7-12-19(18)33-24)13-5-2-8-14-29-23(32)20(36-25(29)34)15-17-9-3-1-4-10-17/h1,3-4,6-7,9-12,15H,2,5,8,13-14,16H2,(H,27,30)(H,28,31)/b20-15-
• InChIKey: BXOKTFZPOYYELK-HKWRFOASSA-N
• XLogP: 4.53
• TPSA: 104.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide?

The IUPAC name of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide (CID 6203316) is N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide.

What is the SMILES notation for N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide?

The canonical SMILES for N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide is O=C(CCCCCN1C(=O)/C(=C/c2ccccc2)SC1=S)NNC(=O)CSc1nc2ccccc2o1.

What is the InChIKey of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide?

The InChIKey is BXOKTFZPOYYELK-HKWRFOASSA-N. The full InChI is InChI=1S/C25H24N4O4S3/c30-21(27-28-22(31)16-35-24-26-18-11-6-7-12-19(18)33-24)13-5-2-8-14-29-23(32)20(36-25(29)34)15-17-9-3-1-4-10-17/h1,3-4,6-7,9-12,15H,2,5,8,13-14,16H2,(H,27,30)(H,28,31)/b20-15-.

What are the key properties of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide?

N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide has a molecular weight of 540.69 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide is sourced from PubChem (CID 6203316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).