2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(3-phenylmethoxyphenyl)prop-2-enenitrile

C25H17N3O3S — CID 2856470

About 2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(3-phenylmethoxyphenyl)prop-2-enenitrile

2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(3-phenylmethoxyphenyl)prop-2-enenitrile (PubChem CID 2856470) has the molecular formula C25H17N3O3S and a molecular weight of 439.50 g/mol. Its IUPAC name is 2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(3-phenylmethoxyphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
• PubChem CID: 2856470
• Molecular Formula: C25H17N3O3S
• Molecular Weight: 439.50 g/mol
• Exact Mass: 439.10
• IUPAC Name: 2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
• SMILES: N#CC(=Cc1cccc(OCc2ccccc2)c1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
• InChI: InChI=1S/C25H17N3O3S/c26-15-21(25-27-24(17-32-25)20-9-5-10-22(14-20)28(29)30)12-19-8-4-11-23(13-19)31-16-18-6-2-1-3-7-18/h1-14,17H,16H2
• InChIKey: VUCLBTFAAUSCSP-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 89.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.50
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(3-phenylmethoxyphenyl)prop-2-enenitrile (CID 2856470) is 2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(3-phenylmethoxyphenyl)prop-2-enenitrile.

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

The canonical SMILES for 2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(3-phenylmethoxyphenyl)prop-2-enenitrile is N#CC(=Cc1cccc(OCc2ccccc2)c1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1.

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

The InChIKey is VUCLBTFAAUSCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O3S/c26-15-21(25-27-24(17-32-25)20-9-5-10-22(14-20)28(29)30)12-19-8-4-11-23(13-19)31-16-18-6-2-1-3-7-18/h1-14,17H,16H2.

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

2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(3-phenylmethoxyphenyl)prop-2-enenitrile has a molecular weight of 439.50 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(3-phenylmethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 2856470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).