2-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

C28H19IN4OS — CID 4710376

About 2-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

2-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (PubChem CID 4710376) has the molecular formula C28H19IN4OS and a molecular weight of 586.46 g/mol. Its IUPAC name is 2-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
• PubChem CID: 4710376
• Molecular Formula: C28H19IN4OS
• Molecular Weight: 586.46 g/mol
• Exact Mass: 586.03
• IUPAC Name: 2-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)c2nc(-c3ccc(I)cc3)cs2)cc1
• InChI: InChI=1S/C28H19IN4OS/c1-34-25-13-9-20(10-14-25)27-22(17-33(32-27)24-5-3-2-4-6-24)15-21(16-30)28-31-26(18-35-28)19-7-11-23(29)12-8-19/h2-15,17-18H,1H3
• InChIKey: SWVBRLBMUXOGMO-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 63.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.46
LogP ≤ 5	7.34
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': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (CID 4710376) is 2-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.

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

The canonical SMILES for 2-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is COc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)c2nc(-c3ccc(I)cc3)cs2)cc1.

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

The InChIKey is SWVBRLBMUXOGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19IN4OS/c1-34-25-13-9-20(10-14-25)27-22(17-33(32-27)24-5-3-2-4-6-24)15-21(16-30)28-31-26(18-35-28)19-7-11-23(29)12-8-19/h2-15,17-18H,1H3.

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

2-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile has a molecular weight of 586.46 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 4710376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).