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

C26H25FN2O5S — CID 93002142

IUPACethyl (3S)-1-[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)cc2)C1
InChIInChI=1S/C26H25FN2O5S/c1-2-34-25(32)20-4-3-13-28(16-20)23(30)19-9-5-17(6-10-19)14-22-24(31)29(26(33)35-22)15-18-7-11-21(27)12-8-18/h5-12,14,20H,2-4,13,15-16H2,1H3/b22-14-/t20-/m0/s1
InChIKeyOFPSAFGIZLWSCL-ALFKQNEGSA-N
MW496.56 g/mol
LogP4.48
Rot. Bonds6

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

ethyl (3S)-1-[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate (PubChem CID 93002142) has the molecular formula C26H25FN2O5S and a molecular weight of 496.56 g/mol. Its IUPAC name is ethyl (3S)-1-[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate
PubChem CID93002142
Molecular FormulaC26H25FN2O5S
Molecular Weight496.56 g/mol
Exact Mass496.15
IUPAC Nameethyl (3S)-1-[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)cc2)C1
InChIInChI=1S/C26H25FN2O5S/c1-2-34-25(32)20-4-3-13-28(16-20)23(30)19-9-5-17(6-10-19)14-22-24(31)29(26(33)35-22)15-18-7-11-21(27)12-8-18/h5-12,14,20H,2-4,13,15-16H2,1H3/b22-14-/t20-/m0/s1
InChIKeyOFPSAFGIZLWSCL-ALFKQNEGSA-N
XLogP4.48
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[4-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]piperidine-4-carboxylate
CID 42871349
ethyl 1-[3-[(Z)-[3-[(2,4-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate
CID 42871381
3-[(3-fluorophenyl)methyl]-5-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 71958204
ethyl (3S)-1-[4-[(E)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]piperidine-3-carboxylate
CID 98363009
ethyl 1-[3-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-4-carboxylate
CID 46074019
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
ethyl 1-[1-(4-fluorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate
CID 55345207
(5Z)-3-[(4-fluorophenyl)methyl]-5-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 42871396
ethyl 1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]piperidine-3-carboxylate
CID 55377333
1-[4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide
CID 4207555
3-benzyl-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 71957482
ethyl 4-[4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazine-1-carboxylate
CID 71957611

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate (CID 93002142) is ethyl (3S)-1-[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)cc2)C1.
What is the InChIKey of ethyl (3S)-1-[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate?
The InChIKey is OFPSAFGIZLWSCL-ALFKQNEGSA-N. The full InChI is InChI=1S/C26H25FN2O5S/c1-2-34-25(32)20-4-3-13-28(16-20)23(30)19-9-5-17(6-10-19)14-22-24(31)29(26(33)35-22)15-18-7-11-21(27)12-8-18/h5-12,14,20H,2-4,13,15-16H2,1H3/b22-14-/t20-/m0/s1.
What are the key properties of ethyl (3S)-1-[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate?
ethyl (3S)-1-[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate has a molecular weight of 496.56 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 93002142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).