N-(5-benzyl-1,3-thiazol-2-yl)-3-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

C23H18FN3O2S3 — CID 6202168

About N-(5-benzyl-1,3-thiazol-2-yl)-3-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

N-(5-benzyl-1,3-thiazol-2-yl)-3-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 6202168) has the molecular formula C23H18FN3O2S3 and a molecular weight of 483.62 g/mol. Its IUPAC name is N-(5-benzyl-1,3-thiazol-2-yl)-3-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-(5-benzyl-1,3-thiazol-2-yl)-3-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• PubChem CID: 6202168
• Molecular Formula: C23H18FN3O2S3
• Molecular Weight: 483.62 g/mol
• Exact Mass: 483.05
• IUPAC Name: N-(5-benzyl-1,3-thiazol-2-yl)-3-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• SMILES: O=C(CCN1C(=O)/C(=C\c2ccccc2F)SC1=S)Nc1ncc(Cc2ccccc2)s1
• InChI: InChI=1S/C23H18FN3O2S3/c24-18-9-5-4-8-16(18)13-19-21(29)27(23(30)32-19)11-10-20(28)26-22-25-14-17(31-22)12-15-6-2-1-3-7-15/h1-9,13-14H,10-12H2,(H,25,26,28)/b19-13+
• InChIKey: CYFHPWKXZHYURR-CPNJWEJPSA-N
• XLogP: 5.10
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.62
LogP ≤ 5	5.10
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 N-(5-benzyl-1,3-thiazol-2-yl)-3-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The IUPAC name of N-(5-benzyl-1,3-thiazol-2-yl)-3-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 6202168) is N-(5-benzyl-1,3-thiazol-2-yl)-3-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

What is the SMILES notation for N-(5-benzyl-1,3-thiazol-2-yl)-3-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The canonical SMILES for N-(5-benzyl-1,3-thiazol-2-yl)-3-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is O=C(CCN1C(=O)/C(=C\c2ccccc2F)SC1=S)Nc1ncc(Cc2ccccc2)s1.

What is the InChIKey of N-(5-benzyl-1,3-thiazol-2-yl)-3-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The InChIKey is CYFHPWKXZHYURR-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H18FN3O2S3/c24-18-9-5-4-8-16(18)13-19-21(29)27(23(30)32-19)11-10-20(28)26-22-25-14-17(31-22)12-15-6-2-1-3-7-15/h1-9,13-14H,10-12H2,(H,25,26,28)/b19-13+.

What are the key properties of N-(5-benzyl-1,3-thiazol-2-yl)-3-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

N-(5-benzyl-1,3-thiazol-2-yl)-3-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 483.62 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-benzyl-1,3-thiazol-2-yl)-3-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 6202168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).