5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile

C22H20N2O2S — CID 53232427

IUPAC5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CCC4O)s2)cc1C#N
InChIInChI=1S/C22H20N2O2S/c1-13(2)26-20-9-6-14(10-15(20)11-23)22-24-12-21(27-22)18-5-3-4-17-16(18)7-8-19(17)25/h3-6,9-10,12-13,19,25H,7-8H2,1-2H3
InChIKeyAWOMQWTXBCOFDO-UHFFFAOYSA-N
MW376.48 g/mol
LogP5.12
Rot. Bonds4

About 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile

5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 53232427) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile
PubChem CID53232427
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC Name5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CCC4O)s2)cc1C#N
InChIInChI=1S/C22H20N2O2S/c1-13(2)26-20-9-6-14(10-15(20)11-23)22-24-12-21(27-22)18-5-3-4-17-16(18)7-8-19(17)25/h3-6,9-10,12-13,19,25H,7-8H2,1-2H3
InChIKeyAWOMQWTXBCOFDO-UHFFFAOYSA-N
XLogP5.12
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile (CID 53232427) is 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CCC4O)s2)cc1C#N.
What is the InChIKey of 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is AWOMQWTXBCOFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S/c1-13(2)26-20-9-6-14(10-15(20)11-23)22-24-12-21(27-22)18-5-3-4-17-16(18)7-8-19(17)25/h3-6,9-10,12-13,19,25H,7-8H2,1-2H3.
What are the key properties of 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile?
5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 376.48 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 53232427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).