3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C21H17F2N3O3S — CID 1415860

About 3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 1415860) has the molecular formula C21H17F2N3O3S and a molecular weight of 429.45 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 1415860
• Molecular Formula: C21H17F2N3O3S
• Molecular Weight: 429.45 g/mol
• Exact Mass: 429.10
• IUPAC Name: 3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: COc1ccc(-c2csc(C(C#N)=CNc3ccccc3OC(F)F)n2)cc1OC
• InChI: InChI=1S/C21H17F2N3O3S/c1-27-18-8-7-13(9-19(18)28-2)16-12-30-20(26-16)14(10-24)11-25-15-5-3-4-6-17(15)29-21(22)23/h3-9,11-12,21,25H,1-2H3
• InChIKey: UVBJOEHCRZRXOS-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 76.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.45
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 1415860) is 3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for 3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for 3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is COc1ccc(-c2csc(C(C#N)=CNc3ccccc3OC(F)F)n2)cc1OC.

What is the InChIKey of 3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is UVBJOEHCRZRXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O3S/c1-27-18-8-7-13(9-19(18)28-2)16-12-30-20(26-16)14(10-24)11-25-15-5-3-4-6-17(15)29-21(22)23/h3-9,11-12,21,25H,1-2H3.

What are the key properties of 3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 429.45 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 1415860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).