2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-4-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol

C26H31Cl2NO3S — CID 165116353

IUPAC2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-4-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol
SMILESCc1cc(C(O)CCc2nc(-c3ccc(Cl)cc3Cl)sc2C(C)C)ccc1OC(C)(C)CO
InChIInChI=1S/C26H31Cl2NO3S/c1-15(2)24-21(29-25(33-24)19-8-7-18(27)13-20(19)28)9-10-22(31)17-6-11-23(16(3)12-17)32-26(4,5)14-30/h6-8,11-13,15,22,30-31H,9-10,14H2,1-5H3
InChIKeyUIYLOJOIISJXAB-UHFFFAOYSA-N
MW508.51 g/mol
LogP7.36
Rot. Bonds9

About 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-4-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol

2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-4-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol (PubChem CID 165116353) has the molecular formula C26H31Cl2NO3S and a molecular weight of 508.51 g/mol. Its IUPAC name is 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-4-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-4-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol
PubChem CID165116353
Molecular FormulaC26H31Cl2NO3S
Molecular Weight508.51 g/mol
Exact Mass507.14
IUPAC Name2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-4-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol
SMILESCc1cc(C(O)CCc2nc(-c3ccc(Cl)cc3Cl)sc2C(C)C)ccc1OC(C)(C)CO
InChIInChI=1S/C26H31Cl2NO3S/c1-15(2)24-21(29-25(33-24)19-8-7-18(27)13-20(19)28)9-10-22(31)17-6-11-23(16(3)12-17)32-26(4,5)14-30/h6-8,11-13,15,22,30-31H,9-10,14H2,1-5H3
InChIKeyUIYLOJOIISJXAB-UHFFFAOYSA-N
XLogP7.36
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.51
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-4-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol?
The IUPAC name of 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-4-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol (CID 165116353) is 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-4-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-4-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol?
The canonical SMILES for 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-4-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol is Cc1cc(C(O)CCc2nc(-c3ccc(Cl)cc3Cl)sc2C(C)C)ccc1OC(C)(C)CO.
What is the InChIKey of 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-4-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol?
The InChIKey is UIYLOJOIISJXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2NO3S/c1-15(2)24-21(29-25(33-24)19-8-7-18(27)13-20(19)28)9-10-22(31)17-6-11-23(16(3)12-17)32-26(4,5)14-30/h6-8,11-13,15,22,30-31H,9-10,14H2,1-5H3.
What are the key properties of 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-4-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol?
2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-4-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol has a molecular weight of 508.51 g/mol, XLogP of 7.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-4-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol is sourced from PubChem (CID 165116353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).