N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide

C22H19FN6O4S2 — CID 3882386

About N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide

N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 3882386) has the molecular formula C22H19FN6O4S2 and a molecular weight of 514.56 g/mol. Its IUPAC name is N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
• PubChem CID: 3882386
• Molecular Formula: C22H19FN6O4S2
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.09
• IUPAC Name: N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
• SMILES: COc1ccc(-n2nnnc2SCC(=O)NCCN2C(=O)SC(=Cc3ccccc3F)C2=O)cc1
• InChI: InChI=1S/C22H19FN6O4S2/c1-33-16-8-6-15(7-9-16)29-21(25-26-27-29)34-13-19(30)24-10-11-28-20(31)18(35-22(28)32)12-14-4-2-3-5-17(14)23/h2-9,12H,10-11,13H2,1H3,(H,24,30)
• InChIKey: UYWHMVKIZLXOGU-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?

The IUPAC name of N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 3882386) is N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

What is the SMILES notation for N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?

The canonical SMILES for N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is COc1ccc(-n2nnnc2SCC(=O)NCCN2C(=O)SC(=Cc3ccccc3F)C2=O)cc1.

What is the InChIKey of N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?

The InChIKey is UYWHMVKIZLXOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O4S2/c1-33-16-8-6-15(7-9-16)29-21(25-26-27-29)34-13-19(30)24-10-11-28-20(31)18(35-22(28)32)12-14-4-2-3-5-17(14)23/h2-9,12H,10-11,13H2,1H3,(H,24,30).

What are the key properties of N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?

N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 514.56 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 3882386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).