5-[2-[1-(2-hydroxyprop-2-enyl)-4-methyl-2,3-dihydro-1H-inden-5-yl]-1,3-thiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile

C26H23F3N2O2S — CID 143065589

IUPAC5-[2-[1-(2-hydroxyprop-2-enyl)-4-methyl-2,3-dihydro-1H-inden-5-yl]-1,3-thiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
SMILESC=C(O)CC1CCc2c1ccc(-c1ncc(-c3ccc(OC(C)C(F)(F)F)c(C#N)c3)s1)c2C
InChIInChI=1S/C26H23F3N2O2S/c1-14(32)10-17-4-6-20-15(2)21(7-8-22(17)20)25-31-13-24(34-25)18-5-9-23(19(11-18)12-30)33-16(3)26(27,28)29/h5,7-9,11,13,16-17,32H,1,4,6,10H2,2-3H3
InChIKeyNXBVAOKTOMJUTA-UHFFFAOYSA-N
MW484.54 g/mol
LogP7.48
Rot. Bonds6

About 5-[2-[1-(2-hydroxyprop-2-enyl)-4-methyl-2,3-dihydro-1H-inden-5-yl]-1,3-thiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile

5-[2-[1-(2-hydroxyprop-2-enyl)-4-methyl-2,3-dihydro-1H-inden-5-yl]-1,3-thiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (PubChem CID 143065589) has the molecular formula C26H23F3N2O2S and a molecular weight of 484.54 g/mol. Its IUPAC name is 5-[2-[1-(2-hydroxyprop-2-enyl)-4-methyl-2,3-dihydro-1H-inden-5-yl]-1,3-thiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[1-(2-hydroxyprop-2-enyl)-4-methyl-2,3-dihydro-1H-inden-5-yl]-1,3-thiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
PubChem CID143065589
Molecular FormulaC26H23F3N2O2S
Molecular Weight484.54 g/mol
Exact Mass484.14
IUPAC Name5-[2-[1-(2-hydroxyprop-2-enyl)-4-methyl-2,3-dihydro-1H-inden-5-yl]-1,3-thiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
SMILESC=C(O)CC1CCc2c1ccc(-c1ncc(-c3ccc(OC(C)C(F)(F)F)c(C#N)c3)s1)c2C
InChIInChI=1S/C26H23F3N2O2S/c1-14(32)10-17-4-6-20-15(2)21(7-8-22(17)20)25-31-13-24(34-25)18-5-9-23(19(11-18)12-30)33-16(3)26(27,28)29/h5,7-9,11,13,16-17,32H,1,4,6,10H2,2-3H3
InChIKeyNXBVAOKTOMJUTA-UHFFFAOYSA-N
XLogP7.48
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.54
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-(2-hydroxyprop-2-enyl)-4-methyl-2,3-dihydro-1H-inden-5-yl]-1,3-thiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The IUPAC name of 5-[2-[1-(2-hydroxyprop-2-enyl)-4-methyl-2,3-dihydro-1H-inden-5-yl]-1,3-thiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (CID 143065589) is 5-[2-[1-(2-hydroxyprop-2-enyl)-4-methyl-2,3-dihydro-1H-inden-5-yl]-1,3-thiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[1-(2-hydroxyprop-2-enyl)-4-methyl-2,3-dihydro-1H-inden-5-yl]-1,3-thiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[1-(2-hydroxyprop-2-enyl)-4-methyl-2,3-dihydro-1H-inden-5-yl]-1,3-thiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is C=C(O)CC1CCc2c1ccc(-c1ncc(-c3ccc(OC(C)C(F)(F)F)c(C#N)c3)s1)c2C.
What is the InChIKey of 5-[2-[1-(2-hydroxyprop-2-enyl)-4-methyl-2,3-dihydro-1H-inden-5-yl]-1,3-thiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The InChIKey is NXBVAOKTOMJUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O2S/c1-14(32)10-17-4-6-20-15(2)21(7-8-22(17)20)25-31-13-24(34-25)18-5-9-23(19(11-18)12-30)33-16(3)26(27,28)29/h5,7-9,11,13,16-17,32H,1,4,6,10H2,2-3H3.
What are the key properties of 5-[2-[1-(2-hydroxyprop-2-enyl)-4-methyl-2,3-dihydro-1H-inden-5-yl]-1,3-thiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
5-[2-[1-(2-hydroxyprop-2-enyl)-4-methyl-2,3-dihydro-1H-inden-5-yl]-1,3-thiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile has a molecular weight of 484.54 g/mol, XLogP of 7.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-(2-hydroxyprop-2-enyl)-4-methyl-2,3-dihydro-1H-inden-5-yl]-1,3-thiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is sourced from PubChem (CID 143065589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).