(Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

C23H14F3N3O2S — CID 11958786

IUPAC(Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#C/C(=C/c1cccc(C(F)(F)F)c1)c1nc(CCN2C(=O)c3ccccc3C2=O)cs1
InChIInChI=1S/C23H14F3N3O2S/c24-23(25,26)16-5-3-4-14(11-16)10-15(12-27)20-28-17(13-32-20)8-9-29-21(30)18-6-1-2-7-19(18)22(29)31/h1-7,10-11,13H,8-9H2/b15-10-
InChIKeySFQLXIPMUVNANY-GDNBJRDFSA-N
MW453.45 g/mol
LogP5.06
Rot. Bonds5

About (Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

(Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 11958786) has the molecular formula C23H14F3N3O2S and a molecular weight of 453.45 g/mol. Its IUPAC name is (Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID11958786
Molecular FormulaC23H14F3N3O2S
Molecular Weight453.45 g/mol
Exact Mass453.08
IUPAC Name(Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#C/C(=C/c1cccc(C(F)(F)F)c1)c1nc(CCN2C(=O)c3ccccc3C2=O)cs1
InChIInChI=1S/C23H14F3N3O2S/c24-23(25,26)16-5-3-4-14(11-16)10-15(12-27)20-28-17(13-32-20)8-9-29-21(30)18-6-1-2-7-19(18)22(29)31/h1-7,10-11,13H,8-9H2/b15-10-
InChIKeySFQLXIPMUVNANY-GDNBJRDFSA-N
XLogP5.06
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.45
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 11958786) is (Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is N#C/C(=C/c1cccc(C(F)(F)F)c1)c1nc(CCN2C(=O)c3ccccc3C2=O)cs1.
What is the InChIKey of (Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is SFQLXIPMUVNANY-GDNBJRDFSA-N. The full InChI is InChI=1S/C23H14F3N3O2S/c24-23(25,26)16-5-3-4-14(11-16)10-15(12-27)20-28-17(13-32-20)8-9-29-21(30)18-6-1-2-7-19(18)22(29)31/h1-7,10-11,13H,8-9H2/b15-10-.
What are the key properties of (Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
(Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 453.45 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 11958786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).