N-[3-[2-(3-bromophenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;hydrochloride

C13H14BrClN2O2S — CID 159374778

IUPACN-[3-[2-(3-bromophenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;hydrochloride
SMILESCC(=O)/N=C1\SCCN1CC(=O)c1cccc(Br)c1.Cl
InChIInChI=1S/C13H13BrN2O2S.ClH/c1-9(17)15-13-16(5-6-19-13)8-12(18)10-3-2-4-11(14)7-10;/h2-4,7H,5-6,8H2,1H3;1H/b15-13-;
InChIKeyLKEDFUGOJINPBB-ZDCVYKBASA-N
MW377.69 g/mol
LogP3.00
Rot. Bonds3

About N-[3-[2-(3-bromophenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;hydrochloride

N-[3-[2-(3-bromophenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;hydrochloride (PubChem CID 159374778) has the molecular formula C13H14BrClN2O2S and a molecular weight of 377.69 g/mol. Its IUPAC name is N-[3-[2-(3-bromophenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[2-(3-bromophenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;hydrochloride
PubChem CID159374778
Molecular FormulaC13H14BrClN2O2S
Molecular Weight377.69 g/mol
Exact Mass375.96
IUPAC NameN-[3-[2-(3-bromophenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;hydrochloride
SMILESCC(=O)/N=C1\SCCN1CC(=O)c1cccc(Br)c1.Cl
InChIInChI=1S/C13H13BrN2O2S.ClH/c1-9(17)15-13-16(5-6-19-13)8-12(18)10-3-2-4-11(14)7-10;/h2-4,7H,5-6,8H2,1H3;1H/b15-13-;
InChIKeyLKEDFUGOJINPBB-ZDCVYKBASA-N
XLogP3.00
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.69
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone
CID 91622717
N-[3-[2-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-1,3-thiazolidin-2-ylidene]acetamide
CID 71751382
1-(3-bromophenyl)-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)ethanone
CID 63777499
1-[2-(3-bromophenyl)-2-oxoethyl]pyrrolidin-2-one
CID 62018803
1-(3-bromophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107456818
1-(3-bromophenyl)-2-(1,3-dihydroisoindol-2-yl)ethanone
CID 55049854
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
2-(benzotriazol-2-yl)-1-(3-bromophenyl)ethanone
CID 178069287
1-(3-bromophenyl)-3-thiomorpholin-4-ylpropan-1-one
CID 55094321
1-(3-bromophenyl)-2-(2-ethylpyrrolidin-1-yl)ethanone
CID 54886122
1-[2-(3-bromophenyl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7976070
1-(3-bromophenyl)butan-1-one
CID 18417701

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-bromophenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;hydrochloride?
The IUPAC name of N-[3-[2-(3-bromophenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;hydrochloride (CID 159374778) is N-[3-[2-(3-bromophenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;hydrochloride.
What is the SMILES notation for N-[3-[2-(3-bromophenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;hydrochloride?
The canonical SMILES for N-[3-[2-(3-bromophenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;hydrochloride is CC(=O)/N=C1\SCCN1CC(=O)c1cccc(Br)c1.Cl.
What is the InChIKey of N-[3-[2-(3-bromophenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;hydrochloride?
The InChIKey is LKEDFUGOJINPBB-ZDCVYKBASA-N. The full InChI is InChI=1S/C13H13BrN2O2S.ClH/c1-9(17)15-13-16(5-6-19-13)8-12(18)10-3-2-4-11(14)7-10;/h2-4,7H,5-6,8H2,1H3;1H/b15-13-;.
What are the key properties of N-[3-[2-(3-bromophenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;hydrochloride?
N-[3-[2-(3-bromophenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;hydrochloride has a molecular weight of 377.69 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-bromophenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;hydrochloride is sourced from PubChem (CID 159374778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).