N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(2-fluorobenzoyl)amino]-4-methylbenzamide

C20H18FN3O4S — CID 55957887

IUPACN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(2-fluorobenzoyl)amino]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCN2C(=O)CSC2=O)cc1NC(=O)c1ccccc1F
InChIInChI=1S/C20H18FN3O4S/c1-12-6-7-13(18(26)22-8-9-24-17(25)11-29-20(24)28)10-16(12)23-19(27)14-4-2-3-5-15(14)21/h2-7,10H,8-9,11H2,1H3,(H,22,26)(H,23,27)
InChIKeyXQMGBMZRTIIPMG-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.81
Rot. Bonds6

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

N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(2-fluorobenzoyl)amino]-4-methylbenzamide (PubChem CID 55957887) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(2-fluorobenzoyl)amino]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(2-fluorobenzoyl)amino]-4-methylbenzamide
PubChem CID55957887
Molecular FormulaC20H18FN3O4S
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(2-fluorobenzoyl)amino]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCN2C(=O)CSC2=O)cc1NC(=O)c1ccccc1F
InChIInChI=1S/C20H18FN3O4S/c1-12-6-7-13(18(26)22-8-9-24-17(25)11-29-20(24)28)10-16(12)23-19(27)14-4-2-3-5-15(14)21/h2-7,10H,8-9,11H2,1H3,(H,22,26)(H,23,27)
InChIKeyXQMGBMZRTIIPMG-UHFFFAOYSA-N
XLogP2.81
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-methylbenzamide
CID 79467461
3-[(2-fluorobenzoyl)amino]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methylbenzamide
CID 120944964
3-[(2-fluorobenzoyl)amino]-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-4-methylbenzamide
CID 172670156
tert-butyl 4-[2-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]ethyl]piperazine-1-carboxylate
CID 55991289
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2-fluorobenzoyl)amino]-4-methylbenzamide
CID 55687960
3-[(2-fluorobenzoyl)amino]-4-methyl-N-methylsulfonylbenzamide
CID 146154056
N-[[2-(difluoromethoxy)phenyl]methyl]-3-[(2-fluorobenzoyl)amino]-4-methylbenzamide
CID 39294946
3-[(2-fluorobenzoyl)amino]-4-methyl-N-[(2-propan-2-yloxyphenyl)methyl]benzamide
CID 55909018
3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-methoxybenzamide
CID 60857890
N'-(2,6-difluorophenyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide
CID 108522144
3-[(2-fluorobenzoyl)amino]-4-methyl-N-[2-(2-phenylphenoxy)ethyl]benzamide
CID 60591826
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(2-fluorobenzoyl)amino]-4-methylbenzamide
CID 55687228

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(2-fluorobenzoyl)amino]-4-methylbenzamide?
The IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(2-fluorobenzoyl)amino]-4-methylbenzamide (CID 55957887) is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(2-fluorobenzoyl)amino]-4-methylbenzamide.
What is the SMILES notation for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(2-fluorobenzoyl)amino]-4-methylbenzamide?
The canonical SMILES for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(2-fluorobenzoyl)amino]-4-methylbenzamide is Cc1ccc(C(=O)NCCN2C(=O)CSC2=O)cc1NC(=O)c1ccccc1F.
What is the InChIKey of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(2-fluorobenzoyl)amino]-4-methylbenzamide?
The InChIKey is XQMGBMZRTIIPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-12-6-7-13(18(26)22-8-9-24-17(25)11-29-20(24)28)10-16(12)23-19(27)14-4-2-3-5-15(14)21/h2-7,10H,8-9,11H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(2-fluorobenzoyl)amino]-4-methylbenzamide?
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(2-fluorobenzoyl)amino]-4-methylbenzamide has a molecular weight of 415.45 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(2-fluorobenzoyl)amino]-4-methylbenzamide is sourced from PubChem (CID 55957887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).