N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-phenacylsulfanylbenzamide

C20H18N2O4S2 — CID 84557110

IUPACN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-phenacylsulfanylbenzamide
SMILESO=C(CSc1cccc(C(=O)NCCN2C(=O)CSC2=O)c1)c1ccccc1
InChIInChI=1S/C20H18N2O4S2/c23-17(14-5-2-1-3-6-14)12-27-16-8-4-7-15(11-16)19(25)21-9-10-22-18(24)13-28-20(22)26/h1-8,11H,9-10,12-13H2,(H,21,25)
InChIKeyFYUYVLJIZCCQKS-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.09
Rot. Bonds8

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

N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-phenacylsulfanylbenzamide (PubChem CID 84557110) has the molecular formula C20H18N2O4S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-phenacylsulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-phenacylsulfanylbenzamide
PubChem CID84557110
Molecular FormulaC20H18N2O4S2
Molecular Weight414.51 g/mol
Exact Mass414.07
IUPAC NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-phenacylsulfanylbenzamide
SMILESO=C(CSc1cccc(C(=O)NCCN2C(=O)CSC2=O)c1)c1ccccc1
InChIInChI=1S/C20H18N2O4S2/c23-17(14-5-2-1-3-6-14)12-27-16-8-4-7-15(11-16)19(25)21-9-10-22-18(24)13-28-20(22)26/h1-8,11H,9-10,12-13H2,(H,21,25)
InChIKeyFYUYVLJIZCCQKS-UHFFFAOYSA-N
XLogP3.09
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(cyanomethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]benzamide
CID 82179048
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-phenylpyrimidine-5-carboxamide
CID 47806814
3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-methylbenzamide
CID 79467461
N-[2-(cyclohexen-1-yl)ethyl]-3-phenacylsulfanylbenzamide
CID 84557098
3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-methoxybenzamide
CID 60857890
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(thiophen-2-ylmethoxy)benzamide
CID 55835910
N-(4-methylpiperazin-1-yl)-3-phenacylsulfanylbenzamide
CID 84557109
N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-phenylsulfanylacetamide
CID 2625002
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(2-fluorobenzoyl)amino]-4-methylbenzamide
CID 55957887
2,5-dibromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]benzamide
CID 114370897
4-[(2-chlorophenyl)methoxy]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-methoxybenzamide
CID 55835908
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-(3-methylsulfanylphenyl)oxamide
CID 108520190

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-phenacylsulfanylbenzamide?
The IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-phenacylsulfanylbenzamide (CID 84557110) is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-phenacylsulfanylbenzamide.
What is the SMILES notation for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-phenacylsulfanylbenzamide?
The canonical SMILES for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-phenacylsulfanylbenzamide is O=C(CSc1cccc(C(=O)NCCN2C(=O)CSC2=O)c1)c1ccccc1.
What is the InChIKey of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-phenacylsulfanylbenzamide?
The InChIKey is FYUYVLJIZCCQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S2/c23-17(14-5-2-1-3-6-14)12-27-16-8-4-7-15(11-16)19(25)21-9-10-22-18(24)13-28-20(22)26/h1-8,11H,9-10,12-13H2,(H,21,25).
What are the key properties of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-phenacylsulfanylbenzamide?
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-phenacylsulfanylbenzamide has a molecular weight of 414.51 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 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]-3-phenacylsulfanylbenzamide is sourced from PubChem (CID 84557110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).