(Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

C20H18N2OS2 — CID 110534632

About (Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

(Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 110534632) has the molecular formula C20H18N2OS2 and a molecular weight of 366.51 g/mol. Its IUPAC name is (Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 110534632
• Molecular Formula: C20H18N2OS2
• Molecular Weight: 366.51 g/mol
• Exact Mass: 366.09
• IUPAC Name: (Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: CC(C)(C)Oc1ccc(/C=C(/C#N)c2nc(-c3cccs3)cs2)cc1
• InChI: InChI=1S/C20H18N2OS2/c1-20(2,3)23-16-8-6-14(7-9-16)11-15(12-21)19-22-17(13-25-19)18-5-4-10-24-18/h4-11,13H,1-3H3/b15-11-
• InChIKey: SKHJZKBEGSKBLH-PTNGSMBKSA-N
• XLogP: 6.11
• TPSA: 45.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.51
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 110534632) is (Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is CC(C)(C)Oc1ccc(/C=C(/C#N)c2nc(-c3cccs3)cs2)cc1.

What is the InChIKey of (Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is SKHJZKBEGSKBLH-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H18N2OS2/c1-20(2,3)23-16-8-6-14(7-9-16)11-15(12-21)19-22-17(13-25-19)18-5-4-10-24-18/h4-11,13H,1-3H3/b15-11-.

What are the key properties of (Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

(Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 366.51 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 110534632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).