ethyl 1-[3-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-4-carboxylate

C27H25F3N2O5S — CID 46074019

About ethyl 1-[3-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-4-carboxylate

ethyl 1-[3-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-4-carboxylate (PubChem CID 46074019) has the molecular formula C27H25F3N2O5S and a molecular weight of 546.57 g/mol. Its IUPAC name is ethyl 1-[3-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-4-carboxylate
• PubChem CID: 46074019
• Molecular Formula: C27H25F3N2O5S
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.14
• IUPAC Name: ethyl 1-[3-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)c2cccc(/C=C3\SC(=O)N(Cc4ccc(C(F)(F)F)cc4)C3=O)c2)CC1
• InChI: InChI=1S/C27H25F3N2O5S/c1-2-37-25(35)19-10-12-31(13-11-19)23(33)20-5-3-4-18(14-20)15-22-24(34)32(26(36)38-22)16-17-6-8-21(9-7-17)27(28,29)30/h3-9,14-15,19H,2,10-13,16H2,1H3/b22-15-
• InChIKey: KHTQJFPFQJVPBN-JCMHNJIXSA-N
• XLogP: 5.36
• TPSA: 83.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[3-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-4-carboxylate (CID 46074019) is ethyl 1-[3-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[3-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[3-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cccc(/C=C3\SC(=O)N(Cc4ccc(C(F)(F)F)cc4)C3=O)c2)CC1.

What is the InChIKey of ethyl 1-[3-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-4-carboxylate?

The InChIKey is KHTQJFPFQJVPBN-JCMHNJIXSA-N. The full InChI is InChI=1S/C27H25F3N2O5S/c1-2-37-25(35)19-10-12-31(13-11-19)23(33)20-5-3-4-18(14-20)15-22-24(34)32(26(36)38-22)16-17-6-8-21(9-7-17)27(28,29)30/h3-9,14-15,19H,2,10-13,16H2,1H3/b22-15-.

What are the key properties of ethyl 1-[3-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-4-carboxylate?

ethyl 1-[3-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-4-carboxylate has a molecular weight of 546.57 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 46074019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).