2-[2-[5-(4-methylphenoxy)-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]ethanol

C25H28N2O4S — CID 58081001

IUPAC2-[2-[5-(4-methylphenoxy)-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]ethanol
SMILESCc1ccc(Oc2cc(OC3CCOCC3)c3[nH]c(C4=NCC(CCO)S4)cc3c2)cc1
InChIInChI=1S/C25H28N2O4S/c1-16-2-4-18(5-3-16)30-20-12-17-13-22(25-26-15-21(32-25)6-9-28)27-24(17)23(14-20)31-19-7-10-29-11-8-19/h2-5,12-14,19,21,27-28H,6-11,15H2,1H3
InChIKeyYPALFQGWYBCDEZ-UHFFFAOYSA-N
MW452.58 g/mol
LogP5.07
Rot. Bonds7

About 2-[2-[5-(4-methylphenoxy)-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]ethanol

2-[2-[5-(4-methylphenoxy)-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]ethanol (PubChem CID 58081001) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[2-[5-(4-methylphenoxy)-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]ethanol.

Molecular Properties

Compound Name2-[2-[5-(4-methylphenoxy)-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]ethanol
PubChem CID58081001
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name2-[2-[5-(4-methylphenoxy)-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]ethanol
SMILESCc1ccc(Oc2cc(OC3CCOCC3)c3[nH]c(C4=NCC(CCO)S4)cc3c2)cc1
InChIInChI=1S/C25H28N2O4S/c1-16-2-4-18(5-3-16)30-20-12-17-13-22(25-26-15-21(32-25)6-9-28)27-24(17)23(14-20)31-19-7-10-29-11-8-19/h2-5,12-14,19,21,27-28H,6-11,15H2,1H3
InChIKeyYPALFQGWYBCDEZ-UHFFFAOYSA-N
XLogP5.07
TPSA76.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(4-methylphenoxy)-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]ethanol?
The IUPAC name of 2-[2-[5-(4-methylphenoxy)-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]ethanol (CID 58081001) is 2-[2-[5-(4-methylphenoxy)-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]ethanol.
What is the SMILES notation for 2-[2-[5-(4-methylphenoxy)-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]ethanol?
The canonical SMILES for 2-[2-[5-(4-methylphenoxy)-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]ethanol is Cc1ccc(Oc2cc(OC3CCOCC3)c3[nH]c(C4=NCC(CCO)S4)cc3c2)cc1.
What is the InChIKey of 2-[2-[5-(4-methylphenoxy)-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]ethanol?
The InChIKey is YPALFQGWYBCDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-16-2-4-18(5-3-16)30-20-12-17-13-22(25-26-15-21(32-25)6-9-28)27-24(17)23(14-20)31-19-7-10-29-11-8-19/h2-5,12-14,19,21,27-28H,6-11,15H2,1H3.
What are the key properties of 2-[2-[5-(4-methylphenoxy)-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]ethanol?
2-[2-[5-(4-methylphenoxy)-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]ethanol has a molecular weight of 452.58 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(4-methylphenoxy)-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]ethanol is sourced from PubChem (CID 58081001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).