N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C24H24FN5O2S2 — CID 25473838

About N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 25473838) has the molecular formula C24H24FN5O2S2 and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
• PubChem CID: 25473838
• Molecular Formula: C24H24FN5O2S2
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.14
• IUPAC Name: N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
• SMILES: C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N(C)[C@@H](C)c1nc2ccccc2s1
• InChI: InChI=1S/C24H24FN5O2S2/c1-4-13-30-21(14-32-19-11-7-5-9-17(19)25)27-28-24(30)33-15-22(31)29(3)16(2)23-26-18-10-6-8-12-20(18)34-23/h4-12,16H,1,13-15H2,2-3H3/t16-/m0/s1
• InChIKey: XROQOWGFQUUNFQ-INIZCTEOSA-N
• XLogP: 5.10
• TPSA: 73.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?

The IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 25473838) is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

What is the SMILES notation for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?

The canonical SMILES for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N(C)[C@@H](C)c1nc2ccccc2s1.

What is the InChIKey of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?

The InChIKey is XROQOWGFQUUNFQ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24FN5O2S2/c1-4-13-30-21(14-32-19-11-7-5-9-17(19)25)27-28-24(30)33-15-22(31)29(3)16(2)23-26-18-10-6-8-12-20(18)34-23/h4-12,16H,1,13-15H2,2-3H3/t16-/m0/s1.

What are the key properties of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 497.62 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 25473838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).