(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

C27H14ClF3N2OS — CID 18864022

About (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 18864022) has the molecular formula C27H14ClF3N2OS and a molecular weight of 506.94 g/mol. Its IUPAC name is (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 18864022
• Molecular Formula: C27H14ClF3N2OS
• Molecular Weight: 506.94 g/mol
• Exact Mass: 506.05
• IUPAC Name: (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: N#C/C(=C\c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1nc(-c2ccc3ccccc3c2)cs1
• InChI: InChI=1S/C27H14ClF3N2OS/c28-23-9-7-20(27(29,30)31)13-22(23)25-10-8-21(34-25)12-19(14-32)26-33-24(15-35-26)18-6-5-16-3-1-2-4-17(16)11-18/h1-13,15H/b19-12+
• InChIKey: LYMNJGLCYRNIAL-XDHOZWIPSA-N
• XLogP: 8.96
• TPSA: 49.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.94
LogP ≤ 5	8.96
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 (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 18864022) is (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1nc(-c2ccc3ccccc3c2)cs1.

What is the InChIKey of (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is LYMNJGLCYRNIAL-XDHOZWIPSA-N. The full InChI is InChI=1S/C27H14ClF3N2OS/c28-23-9-7-20(27(29,30)31)13-22(23)25-10-8-21(34-25)12-19(14-32)26-33-24(15-35-26)18-6-5-16-3-1-2-4-17(16)11-18/h1-13,15H/b19-12+.

What are the key properties of (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 506.94 g/mol, XLogP of 8.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 18864022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).