4-methoxy-N-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C21H17N3O3S2 — CID 4201723

About 4-methoxy-N-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

4-methoxy-N-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 4201723) has the molecular formula C21H17N3O3S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-methoxy-N-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 4201723
• Molecular Formula: C21H17N3O3S2
• Molecular Weight: 423.52 g/mol
• Exact Mass: 423.07
• IUPAC Name: 4-methoxy-N-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: COc1ccc(C(=O)NN2C(=O)C(=Cc3cn(C)c4ccccc34)SC2=S)cc1
• InChI: InChI=1S/C21H17N3O3S2/c1-23-12-14(16-5-3-4-6-17(16)23)11-18-20(26)24(21(28)29-18)22-19(25)13-7-9-15(27-2)10-8-13/h3-12H,1-2H3,(H,22,25)
• InChIKey: BFMGZIGAVTUHOJ-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.52
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of 4-methoxy-N-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 4201723) is 4-methoxy-N-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

What is the SMILES notation for 4-methoxy-N-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The canonical SMILES for 4-methoxy-N-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is COc1ccc(C(=O)NN2C(=O)C(=Cc3cn(C)c4ccccc34)SC2=S)cc1.

What is the InChIKey of 4-methoxy-N-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is BFMGZIGAVTUHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S2/c1-23-12-14(16-5-3-4-6-17(16)23)11-18-20(26)24(21(28)29-18)22-19(25)13-7-9-15(27-2)10-8-13/h3-12H,1-2H3,(H,22,25).

What are the key properties of 4-methoxy-N-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

4-methoxy-N-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 423.52 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 4201723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).