4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile

C23H17F3N4O4S — CID 25016316

About 4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile

4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 25016316) has the molecular formula C23H17F3N4O4S and a molecular weight of 502.47 g/mol. Its IUPAC name is 4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
• PubChem CID: 25016316
• Molecular Formula: C23H17F3N4O4S
• Molecular Weight: 502.47 g/mol
• Exact Mass: 502.09
• IUPAC Name: 4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
• SMILES: COc1cc(/C=C2\SC(N3CCNC(=O)C3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
• InChI: InChI=1S/C23H17F3N4O4S/c1-33-18-9-13(10-19-21(32)29-22(35-19)30-7-6-28-20(31)12-30)2-5-17(18)34-16-4-3-14(11-27)8-15(16)23(24,25)26/h2-5,8-10H,6-7,12H2,1H3,(H,28,31)/b19-10-
• InChIKey: JBYBRFVTFRLTQA-GRSHGNNSSA-N
• XLogP: 3.78
• TPSA: 104.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.47
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (CID 25016316) is 4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is COc1cc(/C=C2\SC(N3CCNC(=O)C3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.

What is the InChIKey of 4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?

The InChIKey is JBYBRFVTFRLTQA-GRSHGNNSSA-N. The full InChI is InChI=1S/C23H17F3N4O4S/c1-33-18-9-13(10-19-21(32)29-22(35-19)30-7-6-28-20(31)12-30)2-5-17(18)34-16-4-3-14(11-27)8-15(16)23(24,25)26/h2-5,8-10H,6-7,12H2,1H3,(H,28,31)/b19-10-.

What are the key properties of 4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?

4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 502.47 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 25016316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).