tert-butyl 3-[4-[2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoate

C35H31ClN2O2S — CID 123589088

IUPACtert-butyl 3-[4-[2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccc(C(=C(c2ccc(C#N)cc2Cl)C2CCC2)c2ccc(-c3cncs3)cc2)cc1
InChIInChI=1S/C35H31ClN2O2S/c1-35(2,3)40-32(39)18-10-23-7-11-27(12-8-23)33(28-15-13-25(14-16-28)31-21-38-22-41-31)34(26-5-4-6-26)29-17-9-24(20-37)19-30(29)36/h7-19,21-22,26H,4-6H2,1-3H3
InChIKeyNYSWPZFEXVAWGE-UHFFFAOYSA-N
MW579.17 g/mol
LogP9.45
Rot. Bonds7

About tert-butyl 3-[4-[2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoate

tert-butyl 3-[4-[2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoate (PubChem CID 123589088) has the molecular formula C35H31ClN2O2S and a molecular weight of 579.17 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoate
PubChem CID123589088
Molecular FormulaC35H31ClN2O2S
Molecular Weight579.17 g/mol
Exact Mass578.18
IUPAC Nametert-butyl 3-[4-[2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccc(C(=C(c2ccc(C#N)cc2Cl)C2CCC2)c2ccc(-c3cncs3)cc2)cc1
InChIInChI=1S/C35H31ClN2O2S/c1-35(2,3)40-32(39)18-10-23-7-11-27(12-8-23)33(28-15-13-25(14-16-28)31-21-38-22-41-31)34(26-5-4-6-26)29-17-9-24(20-37)19-30(29)36/h7-19,21-22,26H,4-6H2,1-3H3
InChIKeyNYSWPZFEXVAWGE-UHFFFAOYSA-N
XLogP9.45
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.17
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 123139458
ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoate
CID 140753675
ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoate
CID 140753668
(E)-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-cyanophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
CID 144718274
(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(4-cyano-2-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
CID 71745920
tert-butyl 3-(4-cyanophenyl)prop-2-enoate
CID 66690910
(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(3-chloro-4-pyridinyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
CID 66806658
(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
CID 71746462
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 86270613
3-[4-[2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 66803124
(E)-3-[4-[(E)-2-(4-chloro-2-cyanophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 71745165
3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 66793385

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoate?
The IUPAC name of tert-butyl 3-[4-[2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoate (CID 123589088) is tert-butyl 3-[4-[2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-[4-[2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-[4-[2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoate is CC(C)(C)OC(=O)C=Cc1ccc(C(=C(c2ccc(C#N)cc2Cl)C2CCC2)c2ccc(-c3cncs3)cc2)cc1.
What is the InChIKey of tert-butyl 3-[4-[2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoate?
The InChIKey is NYSWPZFEXVAWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClN2O2S/c1-35(2,3)40-32(39)18-10-23-7-11-27(12-8-23)33(28-15-13-25(14-16-28)31-21-38-22-41-31)34(26-5-4-6-26)29-17-9-24(20-37)19-30(29)36/h7-19,21-22,26H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-[4-[2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoate?
tert-butyl 3-[4-[2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoate has a molecular weight of 579.17 g/mol, XLogP of 9.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 123589088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).