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

C13H13BrN2O3S — CID 79467461

IUPAC3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCN2C(=O)CSC2=O)cc1Br
InChIInChI=1S/C13H13BrN2O3S/c1-8-2-3-9(6-10(8)14)12(18)15-4-5-16-11(17)7-20-13(16)19/h2-3,6H,4-5,7H2,1H3,(H,15,18)
InChIKeyKZLOKCSSAZKVKH-UHFFFAOYSA-N
MW357.23 g/mol
LogP2.18
Rot. Bonds4

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

3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-methylbenzamide (PubChem CID 79467461) has the molecular formula C13H13BrN2O3S and a molecular weight of 357.23 g/mol. Its IUPAC name is 3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-methylbenzamide
PubChem CID79467461
Molecular FormulaC13H13BrN2O3S
Molecular Weight357.23 g/mol
Exact Mass355.98
IUPAC Name3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCN2C(=O)CSC2=O)cc1Br
InChIInChI=1S/C13H13BrN2O3S/c1-8-2-3-9(6-10(8)14)12(18)15-4-5-16-11(17)7-20-13(16)19/h2-3,6H,4-5,7H2,1H3,(H,15,18)
InChIKeyKZLOKCSSAZKVKH-UHFFFAOYSA-N
XLogP2.18
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxybenzamide
CID 60857890
2,5-dibromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]benzamide
CID 114370897
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(2-fluorobenzoyl)amino]-4-methylbenzamide
CID 55957887
3-bromo-4-methyl-N-(2-piperidin-1-ylethyl)benzamide
CID 79467099
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805106
3-bromo-4-methyl-N-(2-piperazin-1-ylethyl)benzamide
CID 81471524
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]-3-phenacylsulfanylbenzamide
CID 84557110
5-chloro-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]furan-2-carboxamide
CID 103622962
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-phenylpyrimidine-5-carboxamide
CID 47806814
4-[(2-chlorophenyl)methoxy]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-methoxybenzamide
CID 55835908
1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(2-methylphenyl)urea
CID 108894217

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-methylbenzamide (CID 79467461) is 3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCN2C(=O)CSC2=O)cc1Br.
What is the InChIKey of 3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-methylbenzamide?
The InChIKey is KZLOKCSSAZKVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S/c1-8-2-3-9(6-10(8)14)12(18)15-4-5-16-11(17)7-20-13(16)19/h2-3,6H,4-5,7H2,1H3,(H,15,18).
What are the key properties of 3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-methylbenzamide?
3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-methylbenzamide has a molecular weight of 357.23 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-methylbenzamide is sourced from PubChem (CID 79467461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).