N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-(3-methylsulfanylphenyl)oxamide

C14H15N3O4S2 — CID 108520190

IUPACN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-(3-methylsulfanylphenyl)oxamide
SMILESCSc1cccc(NC(=O)C(=O)NCCN2C(=O)CSC2=O)c1
InChIInChI=1S/C14H15N3O4S2/c1-22-10-4-2-3-9(7-10)16-13(20)12(19)15-5-6-17-11(18)8-23-14(17)21/h2-4,7H,5-6,8H2,1H3,(H,15,19)(H,16,20)
InChIKeyKDEWZLQFTKIBBJ-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.16
Rot. Bonds5

About N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-(3-methylsulfanylphenyl)oxamide

N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-(3-methylsulfanylphenyl)oxamide (PubChem CID 108520190) has the molecular formula C14H15N3O4S2 and a molecular weight of 353.43 g/mol. Its IUPAC name is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-(3-methylsulfanylphenyl)oxamide.

Molecular Properties

Compound NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-(3-methylsulfanylphenyl)oxamide
PubChem CID108520190
Molecular FormulaC14H15N3O4S2
Molecular Weight353.43 g/mol
Exact Mass353.05
IUPAC NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-(3-methylsulfanylphenyl)oxamide
SMILESCSc1cccc(NC(=O)C(=O)NCCN2C(=O)CSC2=O)c1
InChIInChI=1S/C14H15N3O4S2/c1-22-10-4-2-3-9(7-10)16-13(20)12(19)15-5-6-17-11(18)8-23-14(17)21/h2-4,7H,5-6,8H2,1H3,(H,15,19)(H,16,20)
InChIKeyKDEWZLQFTKIBBJ-UHFFFAOYSA-N
XLogP1.16
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N'-(2,6-difluorophenyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide
CID 108522144
N-(2-hydroxyethyl)-N'-(3-methylsulfanylphenyl)oxamide
CID 44997522
methyl 4-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate
CID 108528193
N'-(4-cyanophenyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide
CID 108519543
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-(2-propan-2-ylphenyl)oxamide
CID 108500644
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N'-(3-methylsulfanylphenyl)oxamide
CID 42268814
N'-(2,5-dimethoxyphenyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide
CID 108512004
N'-(2-chloro-3-pyridinyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide
CID 108520506
N'-[(2-chlorophenyl)methyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide
CID 108506190
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014112
1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(2-methylphenyl)urea
CID 108894217
N'-(3-methylsulfanylphenyl)-N-[(5-thiophen-2-ylfuran-2-yl)methyl]oxamide
CID 122264511

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-(3-methylsulfanylphenyl)oxamide?
The IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-(3-methylsulfanylphenyl)oxamide (CID 108520190) is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-(3-methylsulfanylphenyl)oxamide.
What is the SMILES notation for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-(3-methylsulfanylphenyl)oxamide?
The canonical SMILES for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-(3-methylsulfanylphenyl)oxamide is CSc1cccc(NC(=O)C(=O)NCCN2C(=O)CSC2=O)c1.
What is the InChIKey of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-(3-methylsulfanylphenyl)oxamide?
The InChIKey is KDEWZLQFTKIBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S2/c1-22-10-4-2-3-9(7-10)16-13(20)12(19)15-5-6-17-11(18)8-23-14(17)21/h2-4,7H,5-6,8H2,1H3,(H,15,19)(H,16,20).
What are the key properties of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-(3-methylsulfanylphenyl)oxamide?
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-(3-methylsulfanylphenyl)oxamide has a molecular weight of 353.43 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-(3-methylsulfanylphenyl)oxamide is sourced from PubChem (CID 108520190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).