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

C25H22F3N5O4S — CID 136608892

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

4-[2-hydroxy-4-[(Z)-[4-oxo-2-[3-(3-oxopiperazin-1-yl)propylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 136608892) has the molecular formula C25H22F3N5O4S and a molecular weight of 545.54 g/mol. Its IUPAC name is 4-[2-hydroxy-4-[(Z)-[4-oxo-2-[3-(3-oxopiperazin-1-yl)propylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[2-hydroxy-4-[(Z)-[4-oxo-2-[3-(3-oxopiperazin-1-yl)propylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
• PubChem CID: 136608892
• Molecular Formula: C25H22F3N5O4S
• Molecular Weight: 545.54 g/mol
• Exact Mass: 545.13
• IUPAC Name: 4-[2-hydroxy-4-[(Z)-[4-oxo-2-[3-(3-oxopiperazin-1-yl)propylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
• SMILES: N#Cc1ccc(Oc2ccc(/C=C3\S/C(=N/CCCN4CCNC(=O)C4)NC3=O)cc2O)c(C(F)(F)F)c1
• InChI: InChI=1S/C25H22F3N5O4S/c26-25(27,28)17-10-16(13-29)3-4-19(17)37-20-5-2-15(11-18(20)34)12-21-23(36)32-24(38-21)31-6-1-8-33-9-7-30-22(35)14-33/h2-5,10-12,34H,1,6-9,14H2,(H,30,35)(H,31,32,36)/b21-12-
• InChIKey: GNZMJTXAMVHKBB-MTJSOVHGSA-N
• XLogP: 3.46
• TPSA: 127.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.54
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[2-hydroxy-4-[(Z)-[4-oxo-2-[3-(3-oxopiperazin-1-yl)propylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (CID 136608892) is 4-[2-hydroxy-4-[(Z)-[4-oxo-2-[3-(3-oxopiperazin-1-yl)propylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 4-[2-hydroxy-4-[(Z)-[4-oxo-2-[3-(3-oxopiperazin-1-yl)propylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(Oc2ccc(/C=C3\S/C(=N/CCCN4CCNC(=O)C4)NC3=O)cc2O)c(C(F)(F)F)c1.

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

The InChIKey is GNZMJTXAMVHKBB-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H22F3N5O4S/c26-25(27,28)17-10-16(13-29)3-4-19(17)37-20-5-2-15(11-18(20)34)12-21-23(36)32-24(38-21)31-6-1-8-33-9-7-30-22(35)14-33/h2-5,10-12,34H,1,6-9,14H2,(H,30,35)(H,31,32,36)/b21-12-.

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

4-[2-hydroxy-4-[(Z)-[4-oxo-2-[3-(3-oxopiperazin-1-yl)propylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 545.54 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-hydroxy-4-[(Z)-[4-oxo-2-[3-(3-oxopiperazin-1-yl)propylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 136608892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).