N'-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-2-chlorobenzohydrazide

C24H22ClN3O5S2 — CID 4759394

About N'-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-2-chlorobenzohydrazide

N'-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-2-chlorobenzohydrazide (PubChem CID 4759394) has the molecular formula C24H22ClN3O5S2 and a molecular weight of 532.04 g/mol. Its IUPAC name is N'-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-2-chlorobenzohydrazide.

Molecular Properties

• Compound Name: N'-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-2-chlorobenzohydrazide
• PubChem CID: 4759394
• Molecular Formula: C24H22ClN3O5S2
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.07
• IUPAC Name: N'-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-2-chlorobenzohydrazide
• SMILES: O=C(CCCCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S)NNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C24H22ClN3O5S2/c25-17-7-4-3-6-16(17)22(30)27-26-21(29)8-2-1-5-11-28-23(31)20(35-24(28)34)13-15-9-10-18-19(12-15)33-14-32-18/h3-4,6-7,9-10,12-13H,1-2,5,8,11,14H2,(H,26,29)(H,27,30)
• InChIKey: QVKRVOGLHFEBKE-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-2-chlorobenzohydrazide?

The IUPAC name of N'-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-2-chlorobenzohydrazide (CID 4759394) is N'-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-2-chlorobenzohydrazide.

What is the SMILES notation for N'-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-2-chlorobenzohydrazide?

The canonical SMILES for N'-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-2-chlorobenzohydrazide is O=C(CCCCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S)NNC(=O)c1ccccc1Cl.

What is the InChIKey of N'-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-2-chlorobenzohydrazide?

The InChIKey is QVKRVOGLHFEBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O5S2/c25-17-7-4-3-6-16(17)22(30)27-26-21(29)8-2-1-5-11-28-23(31)20(35-24(28)34)13-15-9-10-18-19(12-15)33-14-32-18/h3-4,6-7,9-10,12-13H,1-2,5,8,11,14H2,(H,26,29)(H,27,30).

What are the key properties of N'-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-2-chlorobenzohydrazide?

N'-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-2-chlorobenzohydrazide has a molecular weight of 532.04 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-2-chlorobenzohydrazide is sourced from PubChem (CID 4759394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).