2-[[4-[2-[[5-(3-bromophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

C20H19BrN2O3S2 — CID 11655924

IUPAC2-[[4-[2-[[5-(3-bromophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(CCOc2ccc(-c3cccc(Br)c3)cn2)cs1)C(=O)O
InChIInChI=1S/C20H19BrN2O3S2/c1-20(2,18(24)25)28-19-23-16(12-27-19)8-9-26-17-7-6-14(11-22-17)13-4-3-5-15(21)10-13/h3-7,10-12H,8-9H2,1-2H3,(H,24,25)
InChIKeyISOZXLNJXKJDKD-UHFFFAOYSA-N
MW479.42 g/mol
LogP5.54
Rot. Bonds8

About 2-[[4-[2-[[5-(3-bromophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[4-[2-[[5-(3-bromophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 11655924) has the molecular formula C20H19BrN2O3S2 and a molecular weight of 479.42 g/mol. Its IUPAC name is 2-[[4-[2-[[5-(3-bromophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[[5-(3-bromophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID11655924
Molecular FormulaC20H19BrN2O3S2
Molecular Weight479.42 g/mol
Exact Mass478.00
IUPAC Name2-[[4-[2-[[5-(3-bromophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(CCOc2ccc(-c3cccc(Br)c3)cn2)cs1)C(=O)O
InChIInChI=1S/C20H19BrN2O3S2/c1-20(2,18(24)25)28-19-23-16(12-27-19)8-9-26-17-7-6-14(11-22-17)13-4-3-5-15(21)10-13/h3-7,10-12H,8-9H2,1-2H3,(H,24,25)
InChIKeyISOZXLNJXKJDKD-UHFFFAOYSA-N
XLogP5.54
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.42
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[5-(3-bromophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[2-[[5-(3-bromophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 11655924) is 2-[[4-[2-[[5-(3-bromophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[2-[[5-(3-bromophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[2-[[5-(3-bromophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1nc(CCOc2ccc(-c3cccc(Br)c3)cn2)cs1)C(=O)O.
What is the InChIKey of 2-[[4-[2-[[5-(3-bromophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is ISOZXLNJXKJDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3S2/c1-20(2,18(24)25)28-19-23-16(12-27-19)8-9-26-17-7-6-14(11-22-17)13-4-3-5-15(21)10-13/h3-7,10-12H,8-9H2,1-2H3,(H,24,25).
What are the key properties of 2-[[4-[2-[[5-(3-bromophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[4-[2-[[5-(3-bromophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 479.42 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[5-(3-bromophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 11655924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).