(E)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile

C21H18N4O2S — CID 1415314

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

(E)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile (PubChem CID 1415314) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is (E)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile
• PubChem CID: 1415314
• Molecular Formula: C21H18N4O2S
• Molecular Weight: 390.47 g/mol
• Exact Mass: 390.12
• IUPAC Name: (E)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile
• SMILES: CC(C)c1ccccc1N/C=C(\C#N)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
• InChI: InChI=1S/C21H18N4O2S/c1-14(2)18-8-3-4-9-19(18)23-12-16(11-22)21-24-20(13-28-21)15-6-5-7-17(10-15)25(26)27/h3-10,12-14,23H,1-2H3/b16-12+
• InChIKey: GJQSLPIABVRWGL-FOWTUZBSSA-N
• XLogP: 5.82
• TPSA: 91.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.47
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
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 (E)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile?

The IUPAC name of (E)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile (CID 1415314) is (E)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile.

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

The canonical SMILES for (E)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile is CC(C)c1ccccc1N/C=C(\C#N)c1nc(-c2cccc([N+](=O)[O-])c2)cs1.

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

The InChIKey is GJQSLPIABVRWGL-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-14(2)18-8-3-4-9-19(18)23-12-16(11-22)21-24-20(13-28-21)15-6-5-7-17(10-15)25(26)27/h3-10,12-14,23H,1-2H3/b16-12+.

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

(E)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile has a molecular weight of 390.47 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile is sourced from PubChem (CID 1415314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).