N-(1,3-benzothiazol-2-yl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H20ClN5O2S2 — CID 17306615

About N-(1,3-benzothiazol-2-yl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17306615) has the molecular formula C22H20ClN5O2S2 and a molecular weight of 486.02 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 17306615
• Molecular Formula: C22H20ClN5O2S2
• Molecular Weight: 486.02 g/mol
• Exact Mass: 485.07
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1C(C)Oc1ccccc1Cl
• InChI: InChI=1S/C22H20ClN5O2S2/c1-3-12-28-20(14(2)30-17-10-6-4-8-15(17)23)26-27-22(28)31-13-19(29)25-21-24-16-9-5-7-11-18(16)32-21/h3-11,14H,1,12-13H2,2H3,(H,24,25,29)
• InChIKey: LFNPUJYSYXXVLU-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.02
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
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-(1,3-benzothiazol-2-yl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17306615) is N-(1,3-benzothiazol-2-yl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1C(C)Oc1ccccc1Cl.

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

The InChIKey is LFNPUJYSYXXVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2S2/c1-3-12-28-20(14(2)30-17-10-6-4-8-15(17)23)26-27-22(28)31-13-19(29)25-21-24-16-9-5-7-11-18(16)32-21/h3-11,14H,1,12-13H2,2H3,(H,24,25,29).

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

N-(1,3-benzothiazol-2-yl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 486.02 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17306615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).