(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enenitrile

C20H14N4O2S2 — CID 135766833

About (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enenitrile

(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enenitrile (PubChem CID 135766833) has the molecular formula C20H14N4O2S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enenitrile
• PubChem CID: 135766833
• Molecular Formula: C20H14N4O2S2
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.06
• IUPAC Name: (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enenitrile
• SMILES: Cc1ccccc1-c1nnc(SC/C(O)=C(\C#N)c2nc3ccccc3s2)o1
• InChI: InChI=1S/C20H14N4O2S2/c1-12-6-2-3-7-13(12)18-23-24-20(26-18)27-11-16(25)14(10-21)19-22-15-8-4-5-9-17(15)28-19/h2-9,25H,11H2,1H3/b16-14-
• InChIKey: AXGIMHBXFVBNGD-PEZBUJJGSA-N
• XLogP: 5.24
• TPSA: 95.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enenitrile?

The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enenitrile (CID 135766833) is (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enenitrile.

What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enenitrile?

The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enenitrile is Cc1ccccc1-c1nnc(SC/C(O)=C(\C#N)c2nc3ccccc3s2)o1.

What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enenitrile?

The InChIKey is AXGIMHBXFVBNGD-PEZBUJJGSA-N. The full InChI is InChI=1S/C20H14N4O2S2/c1-12-6-2-3-7-13(12)18-23-24-20(26-18)27-11-16(25)14(10-21)19-22-15-8-4-5-9-17(15)28-19/h2-9,25H,11H2,1H3/b16-14-.

What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enenitrile?

(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enenitrile has a molecular weight of 406.49 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enenitrile is sourced from PubChem (CID 135766833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).