methyl (2Z)-3-amino-2-[3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanoate

C13H13BrN2O3S — CID 137348614

IUPACmethyl (2Z)-3-amino-2-[3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanoate
SMILESCOC(=O)/C(CN)=C1\SCC(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O3S/c1-19-13(18)10(6-15)12-16(11(17)7-20-12)9-4-2-8(14)3-5-9/h2-5H,6-7,15H2,1H3/b12-10-
InChIKeyUEDYOLMWFOHHRV-BENRWUELSA-N
MW357.23 g/mol
LogP1.87
Rot. Bonds3

About methyl (2Z)-3-amino-2-[3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanoate

methyl (2Z)-3-amino-2-[3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanoate (PubChem CID 137348614) has the molecular formula C13H13BrN2O3S and a molecular weight of 357.23 g/mol. Its IUPAC name is methyl (2Z)-3-amino-2-[3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanoate.

Molecular Properties

Compound Namemethyl (2Z)-3-amino-2-[3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanoate
PubChem CID137348614
Molecular FormulaC13H13BrN2O3S
Molecular Weight357.23 g/mol
Exact Mass355.98
IUPAC Namemethyl (2Z)-3-amino-2-[3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanoate
SMILESCOC(=O)/C(CN)=C1\SCC(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O3S/c1-19-13(18)10(6-15)12-16(11(17)7-20-12)9-4-2-8(14)3-5-9/h2-5H,6-7,15H2,1H3/b12-10-
InChIKeyUEDYOLMWFOHHRV-BENRWUELSA-N
XLogP1.87
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2Z)-2-cyano-2-[4-oxo-3-(4-phenoxyphenyl)-1,3-thiazolidin-2-ylidene]acetate
CID 144675323
methyl 2-[[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate
CID 710148
methyl 2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
CID 123189501
methyl 2-[3-(2-chloro-4-pyridinyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
CID 123817096
ethyl 2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568637
[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-ethoxy-2-oxoethyl)azanium
CID 6966599
methyl (3S,3aR,6aS)-5-(4-bromophenyl)-3-(2-methoxy-2-oxoethyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 139192624
ethyl 4-(3,5-dioxothiomorpholin-4-yl)benzoate
CID 2732377
butyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate
CID 122707194
ethyl 4-(2-imino-4-oxo-1,3-thiazolidin-3-yl)benzoate
CID 622006
(2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
CID 18875869
ethyl (2E)-2-[3-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2695305

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-3-amino-2-[3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanoate?
The IUPAC name of methyl (2Z)-3-amino-2-[3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanoate (CID 137348614) is methyl (2Z)-3-amino-2-[3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanoate.
What is the SMILES notation for methyl (2Z)-3-amino-2-[3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanoate?
The canonical SMILES for methyl (2Z)-3-amino-2-[3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanoate is COC(=O)/C(CN)=C1\SCC(=O)N1c1ccc(Br)cc1.
What is the InChIKey of methyl (2Z)-3-amino-2-[3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanoate?
The InChIKey is UEDYOLMWFOHHRV-BENRWUELSA-N. The full InChI is InChI=1S/C13H13BrN2O3S/c1-19-13(18)10(6-15)12-16(11(17)7-20-12)9-4-2-8(14)3-5-9/h2-5H,6-7,15H2,1H3/b12-10-.
What are the key properties of methyl (2Z)-3-amino-2-[3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanoate?
methyl (2Z)-3-amino-2-[3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanoate has a molecular weight of 357.23 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-3-amino-2-[3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanoate is sourced from PubChem (CID 137348614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).