N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-phenylmethoxybenzohydrazide

C30H29N3O4S2 — CID 4757512

About N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-phenylmethoxybenzohydrazide

N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-phenylmethoxybenzohydrazide (PubChem CID 4757512) has the molecular formula C30H29N3O4S2 and a molecular weight of 559.71 g/mol. Its IUPAC name is N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-phenylmethoxybenzohydrazide.

Molecular Properties

• Compound Name: N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-phenylmethoxybenzohydrazide
• PubChem CID: 4757512
• Molecular Formula: C30H29N3O4S2
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.16
• IUPAC Name: N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-phenylmethoxybenzohydrazide
• SMILES: CCc1ccc(C=C2SC(=S)N(CCCC(=O)NNC(=O)c3ccc(OCc4ccccc4)cc3)C2=O)cc1
• InChI: InChI=1S/C30H29N3O4S2/c1-2-21-10-12-22(13-11-21)19-26-29(36)33(30(38)39-26)18-6-9-27(34)31-32-28(35)24-14-16-25(17-15-24)37-20-23-7-4-3-5-8-23/h3-5,7-8,10-17,19H,2,6,9,18,20H2,1H3,(H,31,34)(H,32,35)
• InChIKey: ZRGXRXGETOZQIP-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-phenylmethoxybenzohydrazide?

The IUPAC name of N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-phenylmethoxybenzohydrazide (CID 4757512) is N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-phenylmethoxybenzohydrazide.

What is the SMILES notation for N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-phenylmethoxybenzohydrazide?

The canonical SMILES for N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-phenylmethoxybenzohydrazide is CCc1ccc(C=C2SC(=S)N(CCCC(=O)NNC(=O)c3ccc(OCc4ccccc4)cc3)C2=O)cc1.

What is the InChIKey of N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-phenylmethoxybenzohydrazide?

The InChIKey is ZRGXRXGETOZQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4S2/c1-2-21-10-12-22(13-11-21)19-26-29(36)33(30(38)39-26)18-6-9-27(34)31-32-28(35)24-14-16-25(17-15-24)37-20-23-7-4-3-5-8-23/h3-5,7-8,10-17,19H,2,6,9,18,20H2,1H3,(H,31,34)(H,32,35).

What are the key properties of N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-phenylmethoxybenzohydrazide?

N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-phenylmethoxybenzohydrazide has a molecular weight of 559.71 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-phenylmethoxybenzohydrazide is sourced from PubChem (CID 4757512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).