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

C18H19BrN2O4S — CID 55919720

IUPACN-[2-(3-bromophenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
SMILESO=C(NCCOc1cccc(Br)c1)c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C18H19BrN2O4S/c19-15-3-1-4-17(13-15)25-11-9-20-18(22)14-5-7-16(8-6-14)21-10-2-12-26(21,23)24/h1,3-8,13H,2,9-12H2,(H,20,22)
InChIKeyIMWVMUNDZGVWAQ-UHFFFAOYSA-N
MW439.33 g/mol
LogP2.80
Rot. Bonds6

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

N-[2-(3-bromophenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide (PubChem CID 55919720) has the molecular formula C18H19BrN2O4S and a molecular weight of 439.33 g/mol. Its IUPAC name is N-[2-(3-bromophenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-(3-bromophenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
PubChem CID55919720
Molecular FormulaC18H19BrN2O4S
Molecular Weight439.33 g/mol
Exact Mass438.02
IUPAC NameN-[2-(3-bromophenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
SMILESO=C(NCCOc1cccc(Br)c1)c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C18H19BrN2O4S/c19-15-3-1-4-17(13-15)25-11-9-20-18(22)14-5-7-16(8-6-14)21-10-2-12-26(21,23)24/h1,3-8,13H,2,9-12H2,(H,20,22)
InChIKeyIMWVMUNDZGVWAQ-UHFFFAOYSA-N
XLogP2.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 9456726
N-[2-(4-tert-butylphenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 9490187
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 55904558
4-bromo-N-[3-[2-(3-bromophenoxy)ethylamino]-3-oxopropyl]benzamide
CID 60549507
methyl 4-[2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]ethyl]benzoate
CID 55514544
N-[2-(cyclohexen-1-yl)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 20937865
4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-nitrobenzamide
CID 52712998
N-[2-(3-bromophenoxy)ethyl]-4-(methylsulfamoyl)benzamide
CID 55976141
N-[2-(3-bromophenoxy)ethyl]-3,5-dimethoxybenzamide
CID 113099639
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[3-(phenylmethoxymethyl)phenyl]methyl]benzamide
CID 55693811
N-(5-bromo-2-methoxyphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 55905131
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 24646474

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
The IUPAC name of N-[2-(3-bromophenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide (CID 55919720) is N-[2-(3-bromophenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide.
What is the SMILES notation for N-[2-(3-bromophenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
The canonical SMILES for N-[2-(3-bromophenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide is O=C(NCCOc1cccc(Br)c1)c1ccc(N2CCCS2(=O)=O)cc1.
What is the InChIKey of N-[2-(3-bromophenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
The InChIKey is IMWVMUNDZGVWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O4S/c19-15-3-1-4-17(13-15)25-11-9-20-18(22)14-5-7-16(8-6-14)21-10-2-12-26(21,23)24/h1,3-8,13H,2,9-12H2,(H,20,22).
What are the key properties of N-[2-(3-bromophenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
N-[2-(3-bromophenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide has a molecular weight of 439.33 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide is sourced from PubChem (CID 55919720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).