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

C26H24F2N2O5S — CID 42871381

IUPACethyl 1-[3-[(Z)-[3-[(2,4-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4F)C3=O)c2)C1
InChIInChI=1S/C26H24F2N2O5S/c1-2-35-25(33)19-7-4-10-29(14-19)23(31)17-6-3-5-16(11-17)12-22-24(32)30(26(34)36-22)15-18-8-9-20(27)13-21(18)28/h3,5-6,8-9,11-13,19H,2,4,7,10,14-15H2,1H3/b22-12-
InChIKeyLLNMUSVCGKIXLS-UUYOSTAYSA-N
MW514.55 g/mol
LogP4.62
Rot. Bonds6

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

ethyl 1-[3-[(Z)-[3-[(2,4-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate (PubChem CID 42871381) has the molecular formula C26H24F2N2O5S and a molecular weight of 514.55 g/mol. Its IUPAC name is ethyl 1-[3-[(Z)-[3-[(2,4-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(Z)-[3-[(2,4-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate
PubChem CID42871381
Molecular FormulaC26H24F2N2O5S
Molecular Weight514.55 g/mol
Exact Mass514.14
IUPAC Nameethyl 1-[3-[(Z)-[3-[(2,4-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4F)C3=O)c2)C1
InChIInChI=1S/C26H24F2N2O5S/c1-2-35-25(33)19-7-4-10-29(14-19)23(31)17-6-3-5-16(11-17)12-22-24(32)30(26(34)36-22)15-18-8-9-20(27)13-21(18)28/h3,5-6,8-9,11-13,19H,2,4,7,10,14-15H2,1H3/b22-12-
InChIKeyLLNMUSVCGKIXLS-UUYOSTAYSA-N
XLogP4.62
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 54.62
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'}

Analyze ethyl 1-[3-[(Z)-[3-[(2,4-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3S)-1-[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate
CID 93002142
3-[(2,4-difluorophenyl)methyl]-5-[[3-[4-(1-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75140426
ethyl 1-[3-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-4-carboxylate
CID 46074019
(5Z)-5-[[3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 93002175
ethyl (3R)-1-[(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate
CID 92657085
(5Z)-3-[(3-fluorophenyl)methyl]-5-[[3-(4-methylpiperidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 42871379
ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743
ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763740
ethyl 1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 43404470
ethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 81338657
ethyl (3R)-1-[4-[(2,4-difluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93324567
ethyl 1-[4-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]piperidine-4-carboxylate
CID 42871349

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(Z)-[3-[(2,4-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[(Z)-[3-[(2,4-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate (CID 42871381) is ethyl 1-[3-[(Z)-[3-[(2,4-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(Z)-[3-[(2,4-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[(Z)-[3-[(2,4-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4F)C3=O)c2)C1.
What is the InChIKey of ethyl 1-[3-[(Z)-[3-[(2,4-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate?
The InChIKey is LLNMUSVCGKIXLS-UUYOSTAYSA-N. The full InChI is InChI=1S/C26H24F2N2O5S/c1-2-35-25(33)19-7-4-10-29(14-19)23(31)17-6-3-5-16(11-17)12-22-24(32)30(26(34)36-22)15-18-8-9-20(27)13-21(18)28/h3,5-6,8-9,11-13,19H,2,4,7,10,14-15H2,1H3/b22-12-.
What are the key properties of ethyl 1-[3-[(Z)-[3-[(2,4-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate?
ethyl 1-[3-[(Z)-[3-[(2,4-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate has a molecular weight of 514.55 g/mol, XLogP of 4.62, 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)-[3-[(2,4-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 42871381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).