(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

C17H9F3N2S — CID 5348790

IUPAC(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(C(F)(F)F)cc1)c1nc2ccccc2s1
InChIInChI=1S/C17H9F3N2S/c18-17(19,20)13-7-5-11(6-8-13)9-12(10-21)16-22-14-3-1-2-4-15(14)23-16/h1-9H/b12-9+
InChIKeyBDDXWHSOVMWQHH-FMIVXFBMSA-N
MW330.33 g/mol
LogP5.38
Rot. Bonds2

About (E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 5348790) has the molecular formula C17H9F3N2S and a molecular weight of 330.33 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID5348790
Molecular FormulaC17H9F3N2S
Molecular Weight330.33 g/mol
Exact Mass330.04
IUPAC Name(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(C(F)(F)F)cc1)c1nc2ccccc2s1
InChIInChI=1S/C17H9F3N2S/c18-17(19,20)13-7-5-11(6-8-13)9-12(10-21)16-22-14-3-1-2-4-15(14)23-16/h1-9H/b12-9+
InChIKeyBDDXWHSOVMWQHH-FMIVXFBMSA-N
XLogP5.38
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.33
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)prop-2-enenitrile
CID 6140962
(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 7791432
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 17365782
2-(1,3-benzothiazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
CID 4562591
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 92971438
(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile
CID 50885766
(Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-3-yl)prop-2-enenitrile
CID 21205156
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide
CID 17385722
2-(1,3-benzothiazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile
CID 2789974
2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 4679244
(E)-2-(1,3-benzothiazol-2-yl)-3-quinolin-7-ylprop-2-enenitrile
CID 6033419
2-(1,3-benzothiazol-2-yl)-3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 2904010

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 5348790) is (E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is N#C/C(=C\c1ccc(C(F)(F)F)cc1)c1nc2ccccc2s1.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is BDDXWHSOVMWQHH-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H9F3N2S/c18-17(19,20)13-7-5-11(6-8-13)9-12(10-21)16-22-14-3-1-2-4-15(14)23-16/h1-9H/b12-9+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 330.33 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 5348790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).