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

C19H13N3O2S — CID 2840935

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

3-(4-methylphenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 2840935) has the molecular formula C19H13N3O2S and a molecular weight of 347.40 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(4-methylphenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 2840935
• Molecular Formula: C19H13N3O2S
• Molecular Weight: 347.40 g/mol
• Exact Mass: 347.07
• IUPAC Name: 3-(4-methylphenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: Cc1ccc(C=C(C#N)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1
• InChI: InChI=1S/C19H13N3O2S/c1-13-2-4-14(5-3-13)10-16(11-20)19-21-18(12-25-19)15-6-8-17(9-7-15)22(23)24/h2-10,12H,1H3
• InChIKey: ZOFDQKICONLGII-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 79.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	347.40
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 3-(4-methylphenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 2840935) is 3-(4-methylphenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

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

The canonical SMILES for 3-(4-methylphenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1ccc(C=C(C#N)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1.

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

The InChIKey is ZOFDQKICONLGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O2S/c1-13-2-4-14(5-3-13)10-16(11-20)19-21-18(12-25-19)15-6-8-17(9-7-15)22(23)24/h2-10,12H,1H3.

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

3-(4-methylphenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 347.40 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylphenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2840935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).