(4-bromo-2-fluorophenyl)methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate

C13H13BrFNO3S — CID 55442899

IUPAC(4-bromo-2-fluorophenyl)methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
SMILESO=C(CCN1CCSC1=O)OCc1ccc(Br)cc1F
InChIInChI=1S/C13H13BrFNO3S/c14-10-2-1-9(11(15)7-10)8-19-12(17)3-4-16-5-6-20-13(16)18/h1-2,7H,3-6,8H2
InChIKeyPPCUHVFRODNHDY-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.19
Rot. Bonds5

About (4-bromo-2-fluorophenyl)methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate

(4-bromo-2-fluorophenyl)methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate (PubChem CID 55442899) has the molecular formula C13H13BrFNO3S and a molecular weight of 362.22 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
PubChem CID55442899
Molecular FormulaC13H13BrFNO3S
Molecular Weight362.22 g/mol
Exact Mass360.98
IUPAC Name(4-bromo-2-fluorophenyl)methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
SMILESO=C(CCN1CCSC1=O)OCc1ccc(Br)cc1F
InChIInChI=1S/C13H13BrFNO3S/c14-10-2-1-9(11(15)7-10)8-19-12(17)3-4-16-5-6-20-13(16)18/h1-2,7H,3-6,8H2
InChIKeyPPCUHVFRODNHDY-UHFFFAOYSA-N
XLogP3.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-fluorophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635085
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 55442865
(4-bromo-2-fluorophenyl)methyl 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793439
(2-fluorophenyl)methyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
CID 55517319
(4-bromo-2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfanylacetate
CID 7132060
(4-bromo-2-fluorophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9487016
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 55442987
methyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]propanoate
CID 71535438
(4-bromo-2-fluorophenyl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 135555681
(4-bromo-2-fluorophenyl)methyl 2-[(3-fluorobenzoyl)amino]acetate
CID 8662567
(4-bromo-2-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 61315867
1-(1-aminocyclopropyl)-2-(4-bromo-2-fluorophenyl)ethanone
CID 116576707

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The IUPAC name of (4-bromo-2-fluorophenyl)methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate (CID 55442899) is (4-bromo-2-fluorophenyl)methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate.
What is the SMILES notation for (4-bromo-2-fluorophenyl)methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The canonical SMILES for (4-bromo-2-fluorophenyl)methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate is O=C(CCN1CCSC1=O)OCc1ccc(Br)cc1F.
What is the InChIKey of (4-bromo-2-fluorophenyl)methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The InChIKey is PPCUHVFRODNHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO3S/c14-10-2-1-9(11(15)7-10)8-19-12(17)3-4-16-5-6-20-13(16)18/h1-2,7H,3-6,8H2.
What are the key properties of (4-bromo-2-fluorophenyl)methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
(4-bromo-2-fluorophenyl)methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate has a molecular weight of 362.22 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate is sourced from PubChem (CID 55442899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).