[5-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] acetate

C26H29NO3S — CID 69144373

IUPAC[5-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] acetate
SMILESCC(=O)OC1CCc2cc(OCCc3nc(-c4ccc(C(C)C)cc4)sc3C)ccc21
InChIInChI=1S/C26H29NO3S/c1-16(2)19-5-7-20(8-6-19)26-27-24(17(3)31-26)13-14-29-22-10-11-23-21(15-22)9-12-25(23)30-18(4)28/h5-8,10-11,15-16,25H,9,12-14H2,1-4H3
InChIKeyOPHWUBOTLHSVEN-UHFFFAOYSA-N
MW435.59 g/mol
LogP6.41
Rot. Bonds7

About [5-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] acetate

[5-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] acetate (PubChem CID 69144373) has the molecular formula C26H29NO3S and a molecular weight of 435.59 g/mol. Its IUPAC name is [5-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] acetate.

Molecular Properties

Compound Name[5-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] acetate
PubChem CID69144373
Molecular FormulaC26H29NO3S
Molecular Weight435.59 g/mol
Exact Mass435.19
IUPAC Name[5-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] acetate
SMILESCC(=O)OC1CCc2cc(OCCc3nc(-c4ccc(C(C)C)cc4)sc3C)ccc21
InChIInChI=1S/C26H29NO3S/c1-16(2)19-5-7-20(8-6-19)26-27-24(17(3)31-26)13-14-29-22-10-11-23-21(15-22)9-12-25(23)30-18(4)28/h5-8,10-11,15-16,25H,9,12-14H2,1-4H3
InChIKeyOPHWUBOTLHSVEN-UHFFFAOYSA-N
XLogP6.41
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] acetate?
The IUPAC name of [5-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] acetate (CID 69144373) is [5-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] acetate.
What is the SMILES notation for [5-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] acetate?
The canonical SMILES for [5-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] acetate is CC(=O)OC1CCc2cc(OCCc3nc(-c4ccc(C(C)C)cc4)sc3C)ccc21.
What is the InChIKey of [5-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] acetate?
The InChIKey is OPHWUBOTLHSVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO3S/c1-16(2)19-5-7-20(8-6-19)26-27-24(17(3)31-26)13-14-29-22-10-11-23-21(15-22)9-12-25(23)30-18(4)28/h5-8,10-11,15-16,25H,9,12-14H2,1-4H3.
What are the key properties of [5-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] acetate?
[5-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] acetate has a molecular weight of 435.59 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] acetate is sourced from PubChem (CID 69144373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).