N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-propan-2-ylsulfanylpyridine-3-carboxamide

C21H21N3O3S2 — CID 46488288

IUPACN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-propan-2-ylsulfanylpyridine-3-carboxamide
SMILESCC(C)Sc1ncccc1C(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C21H21N3O3S2/c1-14(2)28-19-16(9-6-10-23-19)18(25)22-11-12-24-20(26)17(29-21(24)27)13-15-7-4-3-5-8-15/h3-10,13-14H,11-12H2,1-2H3,(H,22,25)/b17-13-
InChIKeyLKOLJMAYZHKUSF-LGMDPLHJSA-N
MW427.55 g/mol
LogP4.05
Rot. Bonds7

About N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-propan-2-ylsulfanylpyridine-3-carboxamide

N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-propan-2-ylsulfanylpyridine-3-carboxamide (PubChem CID 46488288) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-propan-2-ylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-propan-2-ylsulfanylpyridine-3-carboxamide
PubChem CID46488288
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC NameN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-propan-2-ylsulfanylpyridine-3-carboxamide
SMILESCC(C)Sc1ncccc1C(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C21H21N3O3S2/c1-14(2)28-19-16(9-6-10-23-19)18(25)22-11-12-24-20(26)17(29-21(24)27)13-15-7-4-3-5-8-15/h3-10,13-14H,11-12H2,1-2H3,(H,22,25)/b17-13-
InChIKeyLKOLJMAYZHKUSF-LGMDPLHJSA-N
XLogP4.05
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
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

N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 39768743
N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyethoxy)benzamide
CID 55997693
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methyl-6-phenylpyridine-3-carboxamide
CID 55451555
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylpyridine-3-carboxamide
CID 2675654
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,3-dichlorobenzamide
CID 3469181
N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 38022233
N-[2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylpyridine-3-carboxamide
CID 24536830
N-[(2S)-1-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]-2-chlorobenzamide
CID 24539156
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylpentanamide
CID 26186500
N-[(2S)-1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 55944182
2-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3515184
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-ethyl-1-phenylpyrazole-4-carboxamide
CID 37071332

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-propan-2-ylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-propan-2-ylsulfanylpyridine-3-carboxamide (CID 46488288) is N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-propan-2-ylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-propan-2-ylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-propan-2-ylsulfanylpyridine-3-carboxamide is CC(C)Sc1ncccc1C(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O.
What is the InChIKey of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-propan-2-ylsulfanylpyridine-3-carboxamide?
The InChIKey is LKOLJMAYZHKUSF-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-14(2)28-19-16(9-6-10-23-19)18(25)22-11-12-24-20(26)17(29-21(24)27)13-15-7-4-3-5-8-15/h3-10,13-14H,11-12H2,1-2H3,(H,22,25)/b17-13-.
What are the key properties of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-propan-2-ylsulfanylpyridine-3-carboxamide?
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-propan-2-ylsulfanylpyridine-3-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-propan-2-ylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 46488288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).