(4Z)-1,1,1-trifluoro-5,9-dimethyl-2-(2-methyl-1,3-benzothiazol-5-yl)deca-4,8-dien-2-ol

C20H24F3NOS — CID 58657370

IUPAC(4Z)-1,1,1-trifluoro-5,9-dimethyl-2-(2-methyl-1,3-benzothiazol-5-yl)deca-4,8-dien-2-ol
SMILESCC(C)=CCC/C(C)=C\CC(O)(c1ccc2sc(C)nc2c1)C(F)(F)F
InChIInChI=1S/C20H24F3NOS/c1-13(2)6-5-7-14(3)10-11-19(25,20(21,22)23)16-8-9-18-17(12-16)24-15(4)26-18/h6,8-10,12,25H,5,7,11H2,1-4H3/b14-10-
InChIKeyWMGOALVBDGAFOX-UVTDQMKNSA-N
MW383.48 g/mol
LogP6.44
Rot. Bonds6

About (4Z)-1,1,1-trifluoro-5,9-dimethyl-2-(2-methyl-1,3-benzothiazol-5-yl)deca-4,8-dien-2-ol

(4Z)-1,1,1-trifluoro-5,9-dimethyl-2-(2-methyl-1,3-benzothiazol-5-yl)deca-4,8-dien-2-ol (PubChem CID 58657370) has the molecular formula C20H24F3NOS and a molecular weight of 383.48 g/mol. Its IUPAC name is (4Z)-1,1,1-trifluoro-5,9-dimethyl-2-(2-methyl-1,3-benzothiazol-5-yl)deca-4,8-dien-2-ol.

Molecular Properties

Compound Name(4Z)-1,1,1-trifluoro-5,9-dimethyl-2-(2-methyl-1,3-benzothiazol-5-yl)deca-4,8-dien-2-ol
PubChem CID58657370
Molecular FormulaC20H24F3NOS
Molecular Weight383.48 g/mol
Exact Mass383.15
IUPAC Name(4Z)-1,1,1-trifluoro-5,9-dimethyl-2-(2-methyl-1,3-benzothiazol-5-yl)deca-4,8-dien-2-ol
SMILESCC(C)=CCC/C(C)=C\CC(O)(c1ccc2sc(C)nc2c1)C(F)(F)F
InChIInChI=1S/C20H24F3NOS/c1-13(2)6-5-7-14(3)10-11-19(25,20(21,22)23)16-8-9-18-17(12-16)24-15(4)26-18/h6,8-10,12,25H,5,7,11H2,1-4H3/b14-10-
InChIKeyWMGOALVBDGAFOX-UVTDQMKNSA-N
XLogP6.44
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.48
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-1,1,1-trifluoro-5,9-dimethyl-2-(2-methyl-1,3-benzothiazol-5-yl)deca-4,8-dien-2-ol?
The IUPAC name of (4Z)-1,1,1-trifluoro-5,9-dimethyl-2-(2-methyl-1,3-benzothiazol-5-yl)deca-4,8-dien-2-ol (CID 58657370) is (4Z)-1,1,1-trifluoro-5,9-dimethyl-2-(2-methyl-1,3-benzothiazol-5-yl)deca-4,8-dien-2-ol.
What is the SMILES notation for (4Z)-1,1,1-trifluoro-5,9-dimethyl-2-(2-methyl-1,3-benzothiazol-5-yl)deca-4,8-dien-2-ol?
The canonical SMILES for (4Z)-1,1,1-trifluoro-5,9-dimethyl-2-(2-methyl-1,3-benzothiazol-5-yl)deca-4,8-dien-2-ol is CC(C)=CCC/C(C)=C\CC(O)(c1ccc2sc(C)nc2c1)C(F)(F)F.
What is the InChIKey of (4Z)-1,1,1-trifluoro-5,9-dimethyl-2-(2-methyl-1,3-benzothiazol-5-yl)deca-4,8-dien-2-ol?
The InChIKey is WMGOALVBDGAFOX-UVTDQMKNSA-N. The full InChI is InChI=1S/C20H24F3NOS/c1-13(2)6-5-7-14(3)10-11-19(25,20(21,22)23)16-8-9-18-17(12-16)24-15(4)26-18/h6,8-10,12,25H,5,7,11H2,1-4H3/b14-10-.
What are the key properties of (4Z)-1,1,1-trifluoro-5,9-dimethyl-2-(2-methyl-1,3-benzothiazol-5-yl)deca-4,8-dien-2-ol?
(4Z)-1,1,1-trifluoro-5,9-dimethyl-2-(2-methyl-1,3-benzothiazol-5-yl)deca-4,8-dien-2-ol has a molecular weight of 383.48 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1,1,1-trifluoro-5,9-dimethyl-2-(2-methyl-1,3-benzothiazol-5-yl)deca-4,8-dien-2-ol is sourced from PubChem (CID 58657370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).