2-[4-[[5-(6-chloro-3-pyridinyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid

C25H21ClN2O5S — CID 44627841

IUPAC2-[4-[[5-(6-chloro-3-pyridinyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(Cl)nc2)cc1
InChIInChI=1S/C25H21ClN2O5S/c1-15-11-19(8-9-20(15)33-14-23(29)30)32-13-22-28-24(16-3-6-18(31-2)7-4-16)25(34-22)17-5-10-21(26)27-12-17/h3-12H,13-14H2,1-2H3,(H,29,30)
InChIKeyDIYVBANSZMJVDE-UHFFFAOYSA-N
MW496.97 g/mol
LogP5.88
Rot. Bonds9

About 2-[4-[[5-(6-chloro-3-pyridinyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid

2-[4-[[5-(6-chloro-3-pyridinyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (PubChem CID 44627841) has the molecular formula C25H21ClN2O5S and a molecular weight of 496.97 g/mol. Its IUPAC name is 2-[4-[[5-(6-chloro-3-pyridinyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-(6-chloro-3-pyridinyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
PubChem CID44627841
Molecular FormulaC25H21ClN2O5S
Molecular Weight496.97 g/mol
Exact Mass496.09
IUPAC Name2-[4-[[5-(6-chloro-3-pyridinyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(Cl)nc2)cc1
InChIInChI=1S/C25H21ClN2O5S/c1-15-11-19(8-9-20(15)33-14-23(29)30)32-13-22-28-24(16-3-6-18(31-2)7-4-16)25(34-22)17-5-10-21(26)27-12-17/h3-12H,13-14H2,1-2H3,(H,29,30)
InChIKeyDIYVBANSZMJVDE-UHFFFAOYSA-N
XLogP5.88
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.97
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(6-chloro-3-pyridinyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[5-(6-chloro-3-pyridinyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (CID 44627841) is 2-[4-[[5-(6-chloro-3-pyridinyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[5-(6-chloro-3-pyridinyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[5-(6-chloro-3-pyridinyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(Cl)nc2)cc1.
What is the InChIKey of 2-[4-[[5-(6-chloro-3-pyridinyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The InChIKey is DIYVBANSZMJVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O5S/c1-15-11-19(8-9-20(15)33-14-23(29)30)32-13-22-28-24(16-3-6-18(31-2)7-4-16)25(34-22)17-5-10-21(26)27-12-17/h3-12H,13-14H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-[[5-(6-chloro-3-pyridinyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
2-[4-[[5-(6-chloro-3-pyridinyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid has a molecular weight of 496.97 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(6-chloro-3-pyridinyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 44627841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).