N-[(2S)-1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide

C25H27N3O4S — CID 55944182

IUPACN-[(2S)-1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N[C@H](C(=O)NCCN1C(=O)SC(=Cc2ccccc2)C1=O)C(C)C
InChIInChI=1S/C25H27N3O4S/c1-16(2)21(27-22(29)19-12-8-7-9-17(19)3)23(30)26-13-14-28-24(31)20(33-25(28)32)15-18-10-5-4-6-11-18/h4-12,15-16,21H,13-14H2,1-3H3,(H,26,30)(H,27,29)/t21-/m0/s1
InChIKeyLBISPRZWJFFSTO-NRFANRHFSA-N
MW465.58 g/mol
LogP3.60
Rot. Bonds8

About N-[(2S)-1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide

N-[(2S)-1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (PubChem CID 55944182) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[(2S)-1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
PubChem CID55944182
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC NameN-[(2S)-1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N[C@H](C(=O)NCCN1C(=O)SC(=Cc2ccccc2)C1=O)C(C)C
InChIInChI=1S/C25H27N3O4S/c1-16(2)21(27-22(29)19-12-8-7-9-17(19)3)23(30)26-13-14-28-24(31)20(33-25(28)32)15-18-10-5-4-6-11-18/h4-12,15-16,21H,13-14H2,1-3H3,(H,26,30)(H,27,29)/t21-/m0/s1
InChIKeyLBISPRZWJFFSTO-NRFANRHFSA-N
XLogP3.60
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.60
H-Bond Donors ≤ 52
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

N-[1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4797819
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-[(2S)-1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 71889037
N-[1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 5138945
2-(benzylcarbamoylamino)-3-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 55553771
N-[1-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 3987202
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenoxypropanamide
CID 6214435
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylpentanamide
CID 26186500
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbenzamide
CID 8912869
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-phenylacetamide
CID 3422835
N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide
CID 51152509
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methyl-6-phenylpyridine-3-carboxamide
CID 55451555

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The IUPAC name of 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) is N-[(2S)-1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)N[C@H](C(=O)NCCN1C(=O)SC(=Cc2ccccc2)C1=O)C(C)C.
What is the InChIKey of N-[(2S)-1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The InChIKey is LBISPRZWJFFSTO-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-16(2)21(27-22(29)19-12-8-7-9-17(19)3)23(30)26-13-14-28-24(31)20(33-25(28)32)15-18-10-5-4-6-11-18/h4-12,15-16,21H,13-14H2,1-3H3,(H,26,30)(H,27,29)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
N-[(2S)-1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide has a molecular weight of 465.58 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 55944182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).