(4-bromo-2-fluorophenyl)methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

C17H15BrFNO4S — CID 46695668

IUPAC(4-bromo-2-fluorophenyl)methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESO=C(OCc1ccc(Br)cc1F)c1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C17H15BrFNO4S/c18-14-6-5-13(16(19)10-14)11-24-17(21)12-3-1-4-15(9-12)20-7-2-8-25(20,22)23/h1,3-6,9-10H,2,7-8,11H2
InChIKeyUFNGZGOSABCIMZ-UHFFFAOYSA-N
MW428.28 g/mol
LogP3.49
Rot. Bonds4

About (4-bromo-2-fluorophenyl)methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

(4-bromo-2-fluorophenyl)methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (PubChem CID 46695668) has the molecular formula C17H15BrFNO4S and a molecular weight of 428.28 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
PubChem CID46695668
Molecular FormulaC17H15BrFNO4S
Molecular Weight428.28 g/mol
Exact Mass426.99
IUPAC Name(4-bromo-2-fluorophenyl)methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESO=C(OCc1ccc(Br)cc1F)c1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C17H15BrFNO4S/c18-14-6-5-13(16(19)10-14)11-24-17(21)12-3-1-4-15(9-12)20-7-2-8-25(20,22)23/h1,3-6,9-10H,2,7-8,11H2
InChIKeyUFNGZGOSABCIMZ-UHFFFAOYSA-N
XLogP3.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The IUPAC name of (4-bromo-2-fluorophenyl)methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (CID 46695668) is (4-bromo-2-fluorophenyl)methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.
What is the SMILES notation for (4-bromo-2-fluorophenyl)methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The canonical SMILES for (4-bromo-2-fluorophenyl)methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is O=C(OCc1ccc(Br)cc1F)c1cccc(N2CCCS2(=O)=O)c1.
What is the InChIKey of (4-bromo-2-fluorophenyl)methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The InChIKey is UFNGZGOSABCIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO4S/c18-14-6-5-13(16(19)10-14)11-24-17(21)12-3-1-4-15(9-12)20-7-2-8-25(20,22)23/h1,3-6,9-10H,2,7-8,11H2.
What are the key properties of (4-bromo-2-fluorophenyl)methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
(4-bromo-2-fluorophenyl)methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate has a molecular weight of 428.28 g/mol, XLogP of 3.49, 4 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-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is sourced from PubChem (CID 46695668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).