N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-3-nitrobenzohydrazide

C23H21ClN4O5S2 — CID 4759667

About N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-3-nitrobenzohydrazide

N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-3-nitrobenzohydrazide (PubChem CID 4759667) has the molecular formula C23H21ClN4O5S2 and a molecular weight of 533.03 g/mol. Its IUPAC name is N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-3-nitrobenzohydrazide.

Molecular Properties

• Compound Name: N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-3-nitrobenzohydrazide
• PubChem CID: 4759667
• Molecular Formula: C23H21ClN4O5S2
• Molecular Weight: 533.03 g/mol
• Exact Mass: 532.06
• IUPAC Name: N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-3-nitrobenzohydrazide
• SMILES: O=C(CCCCCN1C(=O)C(=Cc2ccc(Cl)cc2)SC1=S)NNC(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C23H21ClN4O5S2/c24-17-10-8-15(9-11-17)13-19-22(31)27(23(34)35-19)12-3-1-2-7-20(29)25-26-21(30)16-5-4-6-18(14-16)28(32)33/h4-6,8-11,13-14H,1-3,7,12H2,(H,25,29)(H,26,30)
• InChIKey: HNGYTRRTGWOQGO-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 121.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.03
LogP ≤ 5	4.47
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-3-nitrobenzohydrazide?

The IUPAC name of N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-3-nitrobenzohydrazide (CID 4759667) is N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-3-nitrobenzohydrazide.

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

The canonical SMILES for N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-3-nitrobenzohydrazide is O=C(CCCCCN1C(=O)C(=Cc2ccc(Cl)cc2)SC1=S)NNC(=O)c1cccc([N+](=O)[O-])c1.

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

The InChIKey is HNGYTRRTGWOQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O5S2/c24-17-10-8-15(9-11-17)13-19-22(31)27(23(34)35-19)12-3-1-2-7-20(29)25-26-21(30)16-5-4-6-18(14-16)28(32)33/h4-6,8-11,13-14H,1-3,7,12H2,(H,25,29)(H,26,30).

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

N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-3-nitrobenzohydrazide has a molecular weight of 533.03 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-3-nitrobenzohydrazide is sourced from PubChem (CID 4759667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).