2-[5-[1-(2-chlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-ethylacetamide

C19H20ClN3O4S — CID 87811975

IUPAC2-[5-[1-(2-chlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1C(=O)SC(=C2CCN(C(=O)c3ccccc3Cl)CC2)C1=O
InChIInChI=1S/C19H20ClN3O4S/c1-2-21-15(24)11-23-18(26)16(28-19(23)27)12-7-9-22(10-8-12)17(25)13-5-3-4-6-14(13)20/h3-6H,2,7-11H2,1H3,(H,21,24)
InChIKeyABVOHFUNUFKYSI-UHFFFAOYSA-N
MW421.91 g/mol
LogP2.66
Rot. Bonds4

About 2-[5-[1-(2-chlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-ethylacetamide

2-[5-[1-(2-chlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-ethylacetamide (PubChem CID 87811975) has the molecular formula C19H20ClN3O4S and a molecular weight of 421.91 g/mol. Its IUPAC name is 2-[5-[1-(2-chlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[5-[1-(2-chlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-ethylacetamide
PubChem CID87811975
Molecular FormulaC19H20ClN3O4S
Molecular Weight421.91 g/mol
Exact Mass421.09
IUPAC Name2-[5-[1-(2-chlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1C(=O)SC(=C2CCN(C(=O)c3ccccc3Cl)CC2)C1=O
InChIInChI=1S/C19H20ClN3O4S/c1-2-21-15(24)11-23-18(26)16(28-19(23)27)12-7-9-22(10-8-12)17(25)13-5-3-4-6-14(13)20/h3-6H,2,7-11H2,1H3,(H,21,24)
InChIKeyABVOHFUNUFKYSI-UHFFFAOYSA-N
XLogP2.66
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 52.66
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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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(2-chlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-ethylacetamide?
The IUPAC name of 2-[5-[1-(2-chlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-ethylacetamide (CID 87811975) is 2-[5-[1-(2-chlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[5-[1-(2-chlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-ethylacetamide?
The canonical SMILES for 2-[5-[1-(2-chlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-ethylacetamide is CCNC(=O)CN1C(=O)SC(=C2CCN(C(=O)c3ccccc3Cl)CC2)C1=O.
What is the InChIKey of 2-[5-[1-(2-chlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-ethylacetamide?
The InChIKey is ABVOHFUNUFKYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4S/c1-2-21-15(24)11-23-18(26)16(28-19(23)27)12-7-9-22(10-8-12)17(25)13-5-3-4-6-14(13)20/h3-6H,2,7-11H2,1H3,(H,21,24).
What are the key properties of 2-[5-[1-(2-chlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-ethylacetamide?
2-[5-[1-(2-chlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-ethylacetamide has a molecular weight of 421.91 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(2-chlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-ethylacetamide is sourced from PubChem (CID 87811975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).