3-(5-methylfuran-2-yl)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile

C21H20N2OS — CID 3638714

About 3-(5-methylfuran-2-yl)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile

3-(5-methylfuran-2-yl)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 3638714) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is 3-(5-methylfuran-2-yl)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(5-methylfuran-2-yl)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 3638714
• Molecular Formula: C21H20N2OS
• Molecular Weight: 348.47 g/mol
• Exact Mass: 348.13
• IUPAC Name: 3-(5-methylfuran-2-yl)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: Cc1ccc(C=C(C#N)c2nc(-c3ccc(CC(C)C)cc3)cs2)o1
• InChI: InChI=1S/C21H20N2OS/c1-14(2)10-16-5-7-17(8-6-16)20-13-25-21(23-20)18(12-22)11-19-9-4-15(3)24-19/h4-9,11,13-14H,10H2,1-3H3
• InChIKey: CYVDBRBQOMICSS-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 49.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	348.47
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylfuran-2-yl)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-(5-methylfuran-2-yl)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile (CID 3638714) is 3-(5-methylfuran-2-yl)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for 3-(5-methylfuran-2-yl)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for 3-(5-methylfuran-2-yl)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1ccc(C=C(C#N)c2nc(-c3ccc(CC(C)C)cc3)cs2)o1.

What is the InChIKey of 3-(5-methylfuran-2-yl)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is CYVDBRBQOMICSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2OS/c1-14(2)10-16-5-7-17(8-6-16)20-13-25-21(23-20)18(12-22)11-19-9-4-15(3)24-19/h4-9,11,13-14H,10H2,1-3H3.

What are the key properties of 3-(5-methylfuran-2-yl)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile?

3-(5-methylfuran-2-yl)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 348.47 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-methylfuran-2-yl)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3638714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).