[2-[(E)-1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl] prop-2-enoate

C28H21ClFNO2S — CID 174699273

IUPAC[2-[(E)-1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1/C(=C(/c1ccc(F)cc1Cl)C1CCC1)c1ccc2scnc2c1
InChIInChI=1S/C28H21ClFNO2S/c1-2-26(32)33-24-9-4-3-8-21(24)28(18-10-13-25-23(14-18)31-16-34-25)27(17-6-5-7-17)20-12-11-19(30)15-22(20)29/h2-4,8-17H,1,5-7H2/b28-27+
InChIKeyJXDARXUWWNPNRW-BYYHNAKLSA-N
MW490.00 g/mol
LogP7.94
Rot. Bonds6

About [2-[(E)-1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl] prop-2-enoate

[2-[(E)-1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl] prop-2-enoate (PubChem CID 174699273) has the molecular formula C28H21ClFNO2S and a molecular weight of 490.00 g/mol. Its IUPAC name is [2-[(E)-1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[(E)-1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl] prop-2-enoate
PubChem CID174699273
Molecular FormulaC28H21ClFNO2S
Molecular Weight490.00 g/mol
Exact Mass489.10
IUPAC Name[2-[(E)-1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1/C(=C(/c1ccc(F)cc1Cl)C1CCC1)c1ccc2scnc2c1
InChIInChI=1S/C28H21ClFNO2S/c1-2-26(32)33-24-9-4-3-8-21(24)28(18-10-13-25-23(14-18)31-16-34-25)27(17-6-5-7-17)20-12-11-19(30)15-22(20)29/h2-4,8-17H,1,5-7H2/b28-27+
InChIKeyJXDARXUWWNPNRW-BYYHNAKLSA-N
XLogP7.94
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(Z)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl] prop-2-enoate
CID 118007393
[2-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl] prop-2-enoate
CID 174699318
[2-[(Z)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-[4-(hydroxymethyl)-2-methylphenyl]ethenyl]phenyl] prop-2-enoate
CID 118007066
(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)-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-(4-cyano-2-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
CID 71745920
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
3-[4-[1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66803244
[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(7-fluoro-1H-indol-5-yl)but-1-enyl]phenyl] prop-2-enoate
CID 174686991
[2-(2,4-dichlorobenzoyl)phenyl] prop-2-enoate
CID 140539986
3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(7-hydroxy-1-benzofuran-3-yl)ethenyl]phenyl]prop-2-enoic acid
CID 123656590
[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate
CID 174686988

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl] prop-2-enoate?
The IUPAC name of [2-[(E)-1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl] prop-2-enoate (CID 174699273) is [2-[(E)-1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl] prop-2-enoate.
What is the SMILES notation for [2-[(E)-1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl] prop-2-enoate?
The canonical SMILES for [2-[(E)-1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccccc1/C(=C(/c1ccc(F)cc1Cl)C1CCC1)c1ccc2scnc2c1.
What is the InChIKey of [2-[(E)-1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl] prop-2-enoate?
The InChIKey is JXDARXUWWNPNRW-BYYHNAKLSA-N. The full InChI is InChI=1S/C28H21ClFNO2S/c1-2-26(32)33-24-9-4-3-8-21(24)28(18-10-13-25-23(14-18)31-16-34-25)27(17-6-5-7-17)20-12-11-19(30)15-22(20)29/h2-4,8-17H,1,5-7H2/b28-27+.
What are the key properties of [2-[(E)-1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl] prop-2-enoate?
[2-[(E)-1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl] prop-2-enoate has a molecular weight of 490.00 g/mol, XLogP of 7.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl] prop-2-enoate is sourced from PubChem (CID 174699273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).