1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-fluorophenoxy)propan-1-one

C19H19BrFNO3S — CID 122330180

IUPAC1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-fluorophenoxy)propan-1-one
SMILESCOc1ccc(Br)cc1C1SCCN1C(=O)C(C)Oc1ccccc1F
InChIInChI=1S/C19H19BrFNO3S/c1-12(25-17-6-4-3-5-15(17)21)18(23)22-9-10-26-19(22)14-11-13(20)7-8-16(14)24-2/h3-8,11-12,19H,9-10H2,1-2H3
InChIKeyHMHGXVAJEOPUBC-UHFFFAOYSA-N
MW440.33 g/mol
LogP4.64
Rot. Bonds5

About 1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-fluorophenoxy)propan-1-one

1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-fluorophenoxy)propan-1-one (PubChem CID 122330180) has the molecular formula C19H19BrFNO3S and a molecular weight of 440.33 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-fluorophenoxy)propan-1-one.

Molecular Properties

Compound Name1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-fluorophenoxy)propan-1-one
PubChem CID122330180
Molecular FormulaC19H19BrFNO3S
Molecular Weight440.33 g/mol
Exact Mass439.03
IUPAC Name1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-fluorophenoxy)propan-1-one
SMILESCOc1ccc(Br)cc1C1SCCN1C(=O)C(C)Oc1ccccc1F
InChIInChI=1S/C19H19BrFNO3S/c1-12(25-17-6-4-3-5-15(17)21)18(23)22-9-10-26-19(22)14-11-13(20)7-8-16(14)24-2/h3-8,11-12,19H,9-10H2,1-2H3
InChIKeyHMHGXVAJEOPUBC-UHFFFAOYSA-N
XLogP4.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-fluorophenoxy)propan-1-one?
The IUPAC name of 1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-fluorophenoxy)propan-1-one (CID 122330180) is 1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-fluorophenoxy)propan-1-one.
What is the SMILES notation for 1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-fluorophenoxy)propan-1-one?
The canonical SMILES for 1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-fluorophenoxy)propan-1-one is COc1ccc(Br)cc1C1SCCN1C(=O)C(C)Oc1ccccc1F.
What is the InChIKey of 1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-fluorophenoxy)propan-1-one?
The InChIKey is HMHGXVAJEOPUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO3S/c1-12(25-17-6-4-3-5-15(17)21)18(23)22-9-10-26-19(22)14-11-13(20)7-8-16(14)24-2/h3-8,11-12,19H,9-10H2,1-2H3.
What are the key properties of 1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-fluorophenoxy)propan-1-one?
1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-fluorophenoxy)propan-1-one has a molecular weight of 440.33 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-fluorophenoxy)propan-1-one is sourced from PubChem (CID 122330180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).