3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile

C18H9F3N2O2S — CID 3420463

IUPAC3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc2c(c1)OCO2)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C18H9F3N2O2S/c19-18(20,21)12-2-4-16-13(7-12)23-17(26-16)11(8-22)5-10-1-3-14-15(6-10)25-9-24-14/h1-7H,9H2
InChIKeyWAKPCDKJJLTZFD-UHFFFAOYSA-N
MW374.34 g/mol
LogP5.11
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile

3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile (PubChem CID 3420463) has the molecular formula C18H9F3N2O2S and a molecular weight of 374.34 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
PubChem CID3420463
Molecular FormulaC18H9F3N2O2S
Molecular Weight374.34 g/mol
Exact Mass374.03
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc2c(c1)OCO2)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C18H9F3N2O2S/c19-18(20,21)12-2-4-16-13(7-12)23-17(26-16)11(8-22)5-10-1-3-14-15(6-10)25-9-24-14/h1-7H,9H2
InChIKeyWAKPCDKJJLTZFD-UHFFFAOYSA-N
XLogP5.11
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.34
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile (CID 3420463) is 3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile is N#CC(=Cc1ccc2c(c1)OCO2)c1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?
The InChIKey is WAKPCDKJJLTZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F3N2O2S/c19-18(20,21)12-2-4-16-13(7-12)23-17(26-16)11(8-22)5-10-1-3-14-15(6-10)25-9-24-14/h1-7H,9H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?
3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile has a molecular weight of 374.34 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3420463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).