5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile

C23H19F3N2OS — CID 143065630

IUPAC5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile
SMILESCc1c(-c2ncc(-c3ccc(OCC(F)(F)F)c(C#N)c3)s2)ccc2c1CCC2C
InChIInChI=1S/C23H19F3N2OS/c1-13-3-5-18-14(2)19(7-6-17(13)18)22-28-11-21(30-22)15-4-8-20(16(9-15)10-27)29-12-23(24,25)26/h4,6-9,11,13H,3,5,12H2,1-2H3
InChIKeyZECTWNRVBSGZIY-UHFFFAOYSA-N
MW428.48 g/mol
LogP6.65
Rot. Bonds4

About 5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile

5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile (PubChem CID 143065630) has the molecular formula C23H19F3N2OS and a molecular weight of 428.48 g/mol. Its IUPAC name is 5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile.

Molecular Properties

Compound Name5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile
PubChem CID143065630
Molecular FormulaC23H19F3N2OS
Molecular Weight428.48 g/mol
Exact Mass428.12
IUPAC Name5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile
SMILESCc1c(-c2ncc(-c3ccc(OCC(F)(F)F)c(C#N)c3)s2)ccc2c1CCC2C
InChIInChI=1S/C23H19F3N2OS/c1-13-3-5-18-14(2)19(7-6-17(13)18)22-28-11-21(30-22)15-4-8-20(16(9-15)10-27)29-12-23(24,25)26/h4,6-9,11,13H,3,5,12H2,1-2H3
InChIKeyZECTWNRVBSGZIY-UHFFFAOYSA-N
XLogP6.65
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile?
The IUPAC name of 5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile (CID 143065630) is 5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile.
What is the SMILES notation for 5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile?
The canonical SMILES for 5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile is Cc1c(-c2ncc(-c3ccc(OCC(F)(F)F)c(C#N)c3)s2)ccc2c1CCC2C.
What is the InChIKey of 5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile?
The InChIKey is ZECTWNRVBSGZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2OS/c1-13-3-5-18-14(2)19(7-6-17(13)18)22-28-11-21(30-22)15-4-8-20(16(9-15)10-27)29-12-23(24,25)26/h4,6-9,11,13H,3,5,12H2,1-2H3.
What are the key properties of 5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile?
5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile has a molecular weight of 428.48 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile is sourced from PubChem (CID 143065630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).