2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]propanoic acid

C19H18N2O3S — CID 3024715

IUPAC2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]propanoic acid
SMILESCc1ccc(Nc2nc(-c3ccc(OC(C)C(=O)O)cc3)cs2)cc1
InChIInChI=1S/C19H18N2O3S/c1-12-3-7-15(8-4-12)20-19-21-17(11-25-19)14-5-9-16(10-6-14)24-13(2)18(22)23/h3-11,13H,1-2H3,(H,20,21)(H,22,23)
InChIKeyCSESERIDKNWLEN-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.71
Rot. Bonds6

About 2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]propanoic acid

2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]propanoic acid (PubChem CID 3024715) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]propanoic acid
PubChem CID3024715
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]propanoic acid
SMILESCc1ccc(Nc2nc(-c3ccc(OC(C)C(=O)O)cc3)cs2)cc1
InChIInChI=1S/C19H18N2O3S/c1-12-3-7-15(8-4-12)20-19-21-17(11-25-19)14-5-9-16(10-6-14)24-13(2)18(22)23/h3-11,13H,1-2H3,(H,20,21)(H,22,23)
InChIKeyCSESERIDKNWLEN-UHFFFAOYSA-N
XLogP4.71
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]propanoic acid (CID 3024715) is 2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]propanoic acid is Cc1ccc(Nc2nc(-c3ccc(OC(C)C(=O)O)cc3)cs2)cc1.
What is the InChIKey of 2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]propanoic acid?
The InChIKey is CSESERIDKNWLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-12-3-7-15(8-4-12)20-19-21-17(11-25-19)14-5-9-16(10-6-14)24-13(2)18(22)23/h3-11,13H,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]propanoic acid?
2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]propanoic acid has a molecular weight of 354.43 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]propanoic acid is sourced from PubChem (CID 3024715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).