(Z)-3-(3-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile

C17H8F4N2OS — CID 135607905

IUPAC(Z)-3-(3-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C(/O)c1cccc(F)c1)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C17H8F4N2OS/c18-11-3-1-2-9(6-11)15(24)12(8-22)16-23-13-7-10(17(19,20)21)4-5-14(13)25-16/h1-7,24H/b15-12-
InChIKeyUEDHZTNPLSNFJG-QINSGFPZSA-N
MW364.32 g/mol
LogP5.40
Rot. Bonds2

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

(Z)-3-(3-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile (PubChem CID 135607905) has the molecular formula C17H8F4N2OS and a molecular weight of 364.32 g/mol. Its IUPAC name is (Z)-3-(3-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
PubChem CID135607905
Molecular FormulaC17H8F4N2OS
Molecular Weight364.32 g/mol
Exact Mass364.03
IUPAC Name(Z)-3-(3-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C(/O)c1cccc(F)c1)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C17H8F4N2OS/c18-11-3-1-2-9(6-11)15(24)12(8-22)16-23-13-7-10(17(19,20)21)4-5-14(13)25-16/h1-7,24H/b15-12-
InChIKeyUEDHZTNPLSNFJG-QINSGFPZSA-N
XLogP5.40
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.32
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 4702579
(Z)-4-bromo-4-chloro-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]but-2-enenitrile
CID 135607822
(Z)-5-bromo-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pent-2-enenitrile
CID 135607917
(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 135905169
5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylic acid
CID 68713920
(Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 51120155
3-(1H-indol-3-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 3843004
(2E)-N-[3-(trifluoromethyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6296099
(E)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 24633047
(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5348790
3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 3420463
5-fluoro-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine
CID 43306595

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(3-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile (CID 135607905) is (Z)-3-(3-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile is N#C/C(=C(/O)c1cccc(F)c1)c1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of (Z)-3-(3-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?
The InChIKey is UEDHZTNPLSNFJG-QINSGFPZSA-N. The full InChI is InChI=1S/C17H8F4N2OS/c18-11-3-1-2-9(6-11)15(24)12(8-22)16-23-13-7-10(17(19,20)21)4-5-14(13)25-16/h1-7,24H/b15-12-.
What are the key properties of (Z)-3-(3-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?
(Z)-3-(3-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile has a molecular weight of 364.32 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 135607905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).