tert-butyl 3-[2-(3-bromo-4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]propanoate

C16H19BrFNO3S — CID 3742560

IUPACtert-butyl 3-[2-(3-bromo-4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1C(=O)CSC1c1ccc(F)c(Br)c1
InChIInChI=1S/C16H19BrFNO3S/c1-16(2,3)22-14(21)6-7-19-13(20)9-23-15(19)10-4-5-12(18)11(17)8-10/h4-5,8,15H,6-7,9H2,1-3H3
InChIKeyGNKVJFQYRMFRGM-UHFFFAOYSA-N
MW404.30 g/mol
LogP3.89
Rot. Bonds4

About tert-butyl 3-[2-(3-bromo-4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]propanoate

tert-butyl 3-[2-(3-bromo-4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 3742560) has the molecular formula C16H19BrFNO3S and a molecular weight of 404.30 g/mol. Its IUPAC name is tert-butyl 3-[2-(3-bromo-4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(3-bromo-4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID3742560
Molecular FormulaC16H19BrFNO3S
Molecular Weight404.30 g/mol
Exact Mass403.03
IUPAC Nametert-butyl 3-[2-(3-bromo-4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1C(=O)CSC1c1ccc(F)c(Br)c1
InChIInChI=1S/C16H19BrFNO3S/c1-16(2,3)22-14(21)6-7-19-13(20)9-23-15(19)10-4-5-12(18)11(17)8-10/h4-5,8,15H,6-7,9H2,1-3H3
InChIKeyGNKVJFQYRMFRGM-UHFFFAOYSA-N
XLogP3.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(3-bromo-4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of tert-butyl 3-[2-(3-bromo-4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]propanoate (CID 3742560) is tert-butyl 3-[2-(3-bromo-4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-(3-bromo-4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for tert-butyl 3-[2-(3-bromo-4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]propanoate is CC(C)(C)OC(=O)CCN1C(=O)CSC1c1ccc(F)c(Br)c1.
What is the InChIKey of tert-butyl 3-[2-(3-bromo-4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is GNKVJFQYRMFRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFNO3S/c1-16(2,3)22-14(21)6-7-19-13(20)9-23-15(19)10-4-5-12(18)11(17)8-10/h4-5,8,15H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(3-bromo-4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]propanoate?
tert-butyl 3-[2-(3-bromo-4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 404.30 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(3-bromo-4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 3742560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).