1-[2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid

C18H17ClN2O5S — CID 4902604

IUPAC1-[2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CN2C(=O)SC(=Cc3cccc(Cl)c3)C2=O)CC1
InChIInChI=1S/C18H17ClN2O5S/c19-13-3-1-2-11(8-13)9-14-16(23)21(18(26)27-14)10-15(22)20-6-4-12(5-7-20)17(24)25/h1-3,8-9,12H,4-7,10H2,(H,24,25)
InChIKeyIBPKTLSEOPMCQJ-UHFFFAOYSA-N
MW408.86 g/mol
LogP2.70
Rot. Bonds4

About 1-[2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid

1-[2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid (PubChem CID 4902604) has the molecular formula C18H17ClN2O5S and a molecular weight of 408.86 g/mol. Its IUPAC name is 1-[2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid
PubChem CID4902604
Molecular FormulaC18H17ClN2O5S
Molecular Weight408.86 g/mol
Exact Mass408.05
IUPAC Name1-[2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CN2C(=O)SC(=Cc3cccc(Cl)c3)C2=O)CC1
InChIInChI=1S/C18H17ClN2O5S/c19-13-3-1-2-11(8-13)9-14-16(23)21(18(26)27-14)10-15(22)20-6-4-12(5-7-20)17(24)25/h1-3,8-9,12H,4-7,10H2,(H,24,25)
InChIKeyIBPKTLSEOPMCQJ-UHFFFAOYSA-N
XLogP2.70
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[2-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid
CID 4895188
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3629008
(5E)-5-[(3-hydroxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 16627060
(5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643426
methyl 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 28748587
(5Z)-5-[(3-chlorophenyl)methylidene]-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 6237256
ethyl 2-[(5E)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641608
(5E)-5-[(3-chlorophenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione
CID 10071546
(5Z)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6509649
(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126277827
(5E)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126212807
(5E)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 16627086

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid (CID 4902604) is 1-[2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)CN2C(=O)SC(=Cc3cccc(Cl)c3)C2=O)CC1.
What is the InChIKey of 1-[2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid?
The InChIKey is IBPKTLSEOPMCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5S/c19-13-3-1-2-11(8-13)9-14-16(23)21(18(26)27-14)10-15(22)20-6-4-12(5-7-20)17(24)25/h1-3,8-9,12H,4-7,10H2,(H,24,25).
What are the key properties of 1-[2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid?
1-[2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid has a molecular weight of 408.86 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4902604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).