3-chloro-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide

C23H22ClN3O5S2 — CID 6202877

About 3-chloro-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide

3-chloro-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide (PubChem CID 6202877) has the molecular formula C23H22ClN3O5S2 and a molecular weight of 520.03 g/mol. Its IUPAC name is 3-chloro-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide.

Molecular Properties

• Compound Name: 3-chloro-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
• PubChem CID: 6202877
• Molecular Formula: C23H22ClN3O5S2
• Molecular Weight: 520.03 g/mol
• Exact Mass: 519.07
• IUPAC Name: 3-chloro-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
• SMILES: COc1ccc(/C=C2\SC(=S)N(CCCC(=O)NNC(=O)c3cccc(Cl)c3)C2=O)cc1OC
• InChI: InChI=1S/C23H22ClN3O5S2/c1-31-17-9-8-14(11-18(17)32-2)12-19-22(30)27(23(33)34-19)10-4-7-20(28)25-26-21(29)15-5-3-6-16(24)13-15/h3,5-6,8-9,11-13H,4,7,10H2,1-2H3,(H,25,28)(H,26,29)/b19-12-
• InChIKey: VIMKZAPJQFBXDR-UNOMPAQXSA-N
• XLogP: 3.80
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.03
LogP ≤ 5	3.80
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': '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 3-chloro-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?

The IUPAC name of 3-chloro-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide (CID 6202877) is 3-chloro-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide.

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

The canonical SMILES for 3-chloro-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide is COc1ccc(/C=C2\SC(=S)N(CCCC(=O)NNC(=O)c3cccc(Cl)c3)C2=O)cc1OC.

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

The InChIKey is VIMKZAPJQFBXDR-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H22ClN3O5S2/c1-31-17-9-8-14(11-18(17)32-2)12-19-22(30)27(23(33)34-19)10-4-7-20(28)25-26-21(29)15-5-3-6-16(24)13-15/h3,5-6,8-9,11-13H,4,7,10H2,1-2H3,(H,25,28)(H,26,29)/b19-12-.

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

3-chloro-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide has a molecular weight of 520.03 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide is sourced from PubChem (CID 6202877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).