2-(4-bromophenyl)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid

C13H13BrN2O4S — CID 119197859

IUPAC2-(4-bromophenyl)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid
SMILESO=C(CN1CSCC1=O)NC(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O4S/c14-9-3-1-8(2-4-9)12(13(19)20)15-10(17)5-16-7-21-6-11(16)18/h1-4,12H,5-7H2,(H,15,17)(H,19,20)
InChIKeySASMLLWELNFVNJ-UHFFFAOYSA-N
MW373.23 g/mol
LogP1.22
Rot. Bonds5

About 2-(4-bromophenyl)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid

2-(4-bromophenyl)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid (PubChem CID 119197859) has the molecular formula C13H13BrN2O4S and a molecular weight of 373.23 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid
PubChem CID119197859
Molecular FormulaC13H13BrN2O4S
Molecular Weight373.23 g/mol
Exact Mass371.98
IUPAC Name2-(4-bromophenyl)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid
SMILESO=C(CN1CSCC1=O)NC(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O4S/c14-9-3-1-8(2-4-9)12(13(19)20)15-10(17)5-16-7-21-6-11(16)18/h1-4,12H,5-7H2,(H,15,17)(H,19,20)
InChIKeySASMLLWELNFVNJ-UHFFFAOYSA-N
XLogP1.22
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4-bromophenyl)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid with MolForge

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Related Compounds

N-[(1R)-1-(4-bromophenyl)propyl]-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 51709582
2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid
CID 43469224
2-(4-oxo-1,3-thiazolidin-3-yl)-N-[1-(4-phenylphenyl)ethyl]acetamide
CID 42906380
(2R)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-3-phenylpropanoic acid
CID 103804375
(2S)-5-amino-5-oxo-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoic acid
CID 61144203
3-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-2-phenylpropanoic acid
CID 62884019
(2R)-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-2-phenylacetic acid
CID 119367826
2-(4-oxo-1,3-thiazolidin-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 26288888
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 41099176
2-(4-bromophenyl)-2-(3-methylbutanoylamino)acetic acid
CID 82095243
2-(4-bromophenyl)-2-[(2-tert-butylsulfanylacetyl)amino]acetic acid
CID 119197832
diethyl 2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanedioate
CID 33247441

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-(4-bromophenyl)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid (CID 119197859) is 2-(4-bromophenyl)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-(4-bromophenyl)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-(4-bromophenyl)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid is O=C(CN1CSCC1=O)NC(C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid?
The InChIKey is SASMLLWELNFVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O4S/c14-9-3-1-8(2-4-9)12(13(19)20)15-10(17)5-16-7-21-6-11(16)18/h1-4,12H,5-7H2,(H,15,17)(H,19,20).
What are the key properties of 2-(4-bromophenyl)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid?
2-(4-bromophenyl)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid has a molecular weight of 373.23 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 119197859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).