(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylbut-2-enenitrile

C21H16N4O2S2 — CID 135922336

About (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylbut-2-enenitrile

(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylbut-2-enenitrile (PubChem CID 135922336) has the molecular formula C21H16N4O2S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylbut-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylbut-2-enenitrile
• PubChem CID: 135922336
• Molecular Formula: C21H16N4O2S2
• Molecular Weight: 420.52 g/mol
• Exact Mass: 420.07
• IUPAC Name: (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylbut-2-enenitrile
• SMILES: COc1cccc(-n2ccnc2SC/C(O)=C(\C#N)c2nc3ccccc3s2)c1
• InChI: InChI=1S/C21H16N4O2S2/c1-27-15-6-4-5-14(11-15)25-10-9-23-21(25)28-13-18(26)16(12-22)20-24-17-7-2-3-8-19(17)29-20/h2-11,26H,13H2,1H3/b18-16-
• InChIKey: WUQSLSUXYYKABB-VLGSPTGOSA-N
• XLogP: 5.08
• TPSA: 83.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.52
LogP ≤ 5	5.08
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-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylbut-2-enenitrile?

The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylbut-2-enenitrile (CID 135922336) is (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylbut-2-enenitrile.

What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylbut-2-enenitrile?

The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylbut-2-enenitrile is COc1cccc(-n2ccnc2SC/C(O)=C(\C#N)c2nc3ccccc3s2)c1.

What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylbut-2-enenitrile?

The InChIKey is WUQSLSUXYYKABB-VLGSPTGOSA-N. The full InChI is InChI=1S/C21H16N4O2S2/c1-27-15-6-4-5-14(11-15)25-10-9-23-21(25)28-13-18(26)16(12-22)20-24-17-7-2-3-8-19(17)29-20/h2-11,26H,13H2,1H3/b18-16-.

What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylbut-2-enenitrile?

(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylbut-2-enenitrile has a molecular weight of 420.52 g/mol, XLogP of 5.08, 6 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-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylbut-2-enenitrile is sourced from PubChem (CID 135922336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).