4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile

C19H12IN3O4S — CID 23939774

About 4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile

4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile (PubChem CID 23939774) has the molecular formula C19H12IN3O4S and a molecular weight of 505.29 g/mol. Its IUPAC name is 4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile.

Molecular Properties

• Compound Name: 4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
• PubChem CID: 23939774
• Molecular Formula: C19H12IN3O4S
• Molecular Weight: 505.29 g/mol
• Exact Mass: 504.96
• IUPAC Name: 4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
• SMILES: N#CC(C(=O)COc1ccc(I)cc1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
• InChI: InChI=1S/C19H12IN3O4S/c20-13-4-6-15(7-5-13)27-10-18(24)16(9-21)19-22-17(11-28-19)12-2-1-3-14(8-12)23(25)26/h1-8,11,16H,10H2
• InChIKey: CZZOIHHNWBLDNU-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 106.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.29
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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 4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile?

The IUPAC name of 4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile (CID 23939774) is 4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile.

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

The canonical SMILES for 4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile is N#CC(C(=O)COc1ccc(I)cc1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1.

What is the InChIKey of 4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile?

The InChIKey is CZZOIHHNWBLDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12IN3O4S/c20-13-4-6-15(7-5-13)27-10-18(24)16(9-21)19-22-17(11-28-19)12-2-1-3-14(8-12)23(25)26/h1-8,11,16H,10H2.

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

4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile has a molecular weight of 505.29 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile is sourced from PubChem (CID 23939774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).