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

C22H14FN3O2S — CID 11958787

IUPAC(Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(F)cc1)c1nc(CCN2C(=O)c3ccccc3C2=O)cs1
InChIInChI=1S/C22H14FN3O2S/c23-16-7-5-14(6-8-16)11-15(12-24)20-25-17(13-29-20)9-10-26-21(27)18-3-1-2-4-19(18)22(26)28/h1-8,11,13H,9-10H2/b15-11-
InChIKeyBBYQLBMGAHOFIY-PTNGSMBKSA-N
MW403.44 g/mol
LogP4.19
Rot. Bonds5

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

(Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enenitrile (PubChem CID 11958787) has the molecular formula C22H14FN3O2S and a molecular weight of 403.44 g/mol. Its IUPAC name is (Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enenitrile
PubChem CID11958787
Molecular FormulaC22H14FN3O2S
Molecular Weight403.44 g/mol
Exact Mass403.08
IUPAC Name(Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(F)cc1)c1nc(CCN2C(=O)c3ccccc3C2=O)cs1
InChIInChI=1S/C22H14FN3O2S/c23-16-7-5-14(6-8-16)11-15(12-24)20-25-17(13-29-20)9-10-26-21(27)18-3-1-2-4-19(18)22(26)28/h1-8,11,13H,9-10H2/b15-11-
InChIKeyBBYQLBMGAHOFIY-PTNGSMBKSA-N
XLogP4.19
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.19
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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Related Compounds

2-[2-(4-Phenyl-1,3-thiazol-2-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 604477
2-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 1482048
2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 1473461
2-{2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl}-1H-isoindole-1,3(2H)-dione
CID 1473490
2-{2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl}-1H-isoindole-1,3(2H)-dione
CID 1473492
3-fluoro-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 110444029
2-fluoro-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 110444100
N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]benzamide
CID 127045926
3-cyano-N-[2-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]ethyl]benzamide
CID 127046793
N-[2-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]ethyl]benzamide
CID 127046861
N-[2-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]ethyl]benzamide
CID 127046913
3-cyano-N-[2-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]ethyl]benzamide
CID 127048155

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-(4-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enenitrile (CID 11958787) is (Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)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-(4-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enenitrile is N#C/C(=C/c1ccc(F)cc1)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-(4-fluorophenyl)prop-2-enenitrile?
The InChIKey is BBYQLBMGAHOFIY-PTNGSMBKSA-N. The full InChI is InChI=1S/C22H14FN3O2S/c23-16-7-5-14(6-8-16)11-15(12-24)20-25-17(13-29-20)9-10-26-21(27)18-3-1-2-4-19(18)22(26)28/h1-8,11,13H,9-10H2/b15-11-.
What are the key properties of (Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enenitrile?
(Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enenitrile has a molecular weight of 403.44 g/mol, XLogP of 4.19, 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-(4-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 11958787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).