N'-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-4-hydroxybenzohydrazide

C21H19N3O6S2 — CID 4758105

About N'-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-4-hydroxybenzohydrazide

N'-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-4-hydroxybenzohydrazide (PubChem CID 4758105) has the molecular formula C21H19N3O6S2 and a molecular weight of 473.53 g/mol. Its IUPAC name is N'-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-4-hydroxybenzohydrazide.

Molecular Properties

• Compound Name: N'-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-4-hydroxybenzohydrazide
• PubChem CID: 4758105
• Molecular Formula: C21H19N3O6S2
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.07
• IUPAC Name: N'-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-4-hydroxybenzohydrazide
• SMILES: COc1ccc(C=C2SC(=S)N(CC(=O)NNC(=O)c3ccc(O)cc3)C2=O)cc1OC
• InChI: InChI=1S/C21H19N3O6S2/c1-29-15-8-3-12(9-16(15)30-2)10-17-20(28)24(21(31)32-17)11-18(26)22-23-19(27)13-4-6-14(25)7-5-13/h3-10,25H,11H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: RWTQVOKUAONAOR-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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'-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-4-hydroxybenzohydrazide?

The IUPAC name of N'-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-4-hydroxybenzohydrazide (CID 4758105) is N'-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-4-hydroxybenzohydrazide.

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

The canonical SMILES for N'-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-4-hydroxybenzohydrazide is COc1ccc(C=C2SC(=S)N(CC(=O)NNC(=O)c3ccc(O)cc3)C2=O)cc1OC.

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

The InChIKey is RWTQVOKUAONAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S2/c1-29-15-8-3-12(9-16(15)30-2)10-17-20(28)24(21(31)32-17)11-18(26)22-23-19(27)13-4-6-14(25)7-5-13/h3-10,25H,11H2,1-2H3,(H,22,26)(H,23,27).

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

N'-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-4-hydroxybenzohydrazide has a molecular weight of 473.53 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-4-hydroxybenzohydrazide is sourced from PubChem (CID 4758105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).