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

C18H16N2O3S — CID 3074901

IUPAC2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]acetic acid
SMILESCc1ccc(Nc2nc(-c3ccc(OCC(=O)O)cc3)cs2)cc1
InChIInChI=1S/C18H16N2O3S/c1-12-2-6-14(7-3-12)19-18-20-16(11-24-18)13-4-8-15(9-5-13)23-10-17(21)22/h2-9,11H,10H2,1H3,(H,19,20)(H,21,22)
InChIKeyWLYIQSLZNLXFSX-UHFFFAOYSA-N
MW340.40 g/mol
LogP4.33
Rot. Bonds6

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

2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]acetic acid (PubChem CID 3074901) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]acetic acid
PubChem CID3074901
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]acetic acid
SMILESCc1ccc(Nc2nc(-c3ccc(OCC(=O)O)cc3)cs2)cc1
InChIInChI=1S/C18H16N2O3S/c1-12-2-6-14(7-3-12)19-18-20-16(11-24-18)13-4-8-15(9-5-13)23-10-17(21)22/h2-9,11H,10H2,1H3,(H,19,20)(H,21,22)
InChIKeyWLYIQSLZNLXFSX-UHFFFAOYSA-N
XLogP4.33
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.33
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]acetic acid?
The IUPAC name of 2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]acetic acid (CID 3074901) is 2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]acetic acid is Cc1ccc(Nc2nc(-c3ccc(OCC(=O)O)cc3)cs2)cc1.
What is the InChIKey of 2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]acetic acid?
The InChIKey is WLYIQSLZNLXFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-12-2-6-14(7-3-12)19-18-20-16(11-24-18)13-4-8-15(9-5-13)23-10-17(21)22/h2-9,11H,10H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]acetic acid?
2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]acetic acid has a molecular weight of 340.40 g/mol, XLogP of 4.33, 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]acetic acid is sourced from PubChem (CID 3074901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).