2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile

C20H11ClF3N3O2S — CID 4647880

About 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile

2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile (PubChem CID 4647880) has the molecular formula C20H11ClF3N3O2S and a molecular weight of 449.84 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile
• PubChem CID: 4647880
• Molecular Formula: C20H11ClF3N3O2S
• Molecular Weight: 449.84 g/mol
• Exact Mass: 449.02
• IUPAC Name: 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile
• SMILES: N#CC(=CNc1ccc(Cl)c(C(F)(F)F)c1)c1nc(-c2ccc3c(c2)OCO3)cs1
• InChI: InChI=1S/C20H11ClF3N3O2S/c21-15-3-2-13(6-14(15)20(22,23)24)26-8-12(7-25)19-27-16(9-30-19)11-1-4-17-18(5-11)29-10-28-17/h1-6,8-9,26H,10H2
• InChIKey: VFYOZGNPSINGRK-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 67.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.84
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile?

The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile (CID 4647880) is 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile.

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

The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile is N#CC(=CNc1ccc(Cl)c(C(F)(F)F)c1)c1nc(-c2ccc3c(c2)OCO3)cs1.

What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile?

The InChIKey is VFYOZGNPSINGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF3N3O2S/c21-15-3-2-13(6-14(15)20(22,23)24)26-8-12(7-25)19-27-16(9-30-19)11-1-4-17-18(5-11)29-10-28-17/h1-6,8-9,26H,10H2.

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

2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile has a molecular weight of 449.84 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile is sourced from PubChem (CID 4647880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).