2-[4-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid

C19H16BrNO4S — CID 25016807

IUPAC2-[4-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCc1cc(OCc2nc(-c3cccc(Br)c3)cs2)ccc1OCC(=O)O
InChIInChI=1S/C19H16BrNO4S/c1-12-7-15(5-6-17(12)25-10-19(22)23)24-9-18-21-16(11-26-18)13-3-2-4-14(20)8-13/h2-8,11H,9-10H2,1H3,(H,22,23)
InChIKeyJHVJLRCYCLGYPL-UHFFFAOYSA-N
MW434.31 g/mol
LogP4.92
Rot. Bonds7

About 2-[4-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid

2-[4-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (PubChem CID 25016807) has the molecular formula C19H16BrNO4S and a molecular weight of 434.31 g/mol. Its IUPAC name is 2-[4-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
PubChem CID25016807
Molecular FormulaC19H16BrNO4S
Molecular Weight434.31 g/mol
Exact Mass433.00
IUPAC Name2-[4-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCc1cc(OCc2nc(-c3cccc(Br)c3)cs2)ccc1OCC(=O)O
InChIInChI=1S/C19H16BrNO4S/c1-12-7-15(5-6-17(12)25-10-19(22)23)24-9-18-21-16(11-26-18)13-3-2-4-14(20)8-13/h2-8,11H,9-10H2,1H3,(H,22,23)
InChIKeyJHVJLRCYCLGYPL-UHFFFAOYSA-N
XLogP4.92
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.31
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (CID 25016807) is 2-[4-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is Cc1cc(OCc2nc(-c3cccc(Br)c3)cs2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The InChIKey is JHVJLRCYCLGYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO4S/c1-12-7-15(5-6-17(12)25-10-19(22)23)24-9-18-21-16(11-26-18)13-3-2-4-14(20)8-13/h2-8,11H,9-10H2,1H3,(H,22,23).
What are the key properties of 2-[4-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
2-[4-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid has a molecular weight of 434.31 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 25016807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).