[2-[(Z)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl] prop-2-enoate

C29H24FNO2S — CID 118007393

IUPAC[2-[(Z)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1/C(=C(\c1ccc(F)cc1C)C1CCC1)c1ccc2scnc2c1
InChIInChI=1S/C29H24FNO2S/c1-3-27(32)33-25-10-5-4-9-23(25)29(20-11-14-26-24(16-20)31-17-34-26)28(19-7-6-8-19)22-13-12-21(30)15-18(22)2/h3-5,9-17,19H,1,6-8H2,2H3/b29-28-
InChIKeyQJKKNMFMHFJSSN-ZIADKAODSA-N
MW469.58 g/mol
LogP7.59
Rot. Bonds6

About [2-[(Z)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl] prop-2-enoate

[2-[(Z)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl] prop-2-enoate (PubChem CID 118007393) has the molecular formula C29H24FNO2S and a molecular weight of 469.58 g/mol. Its IUPAC name is [2-[(Z)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[(Z)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl] prop-2-enoate
PubChem CID118007393
Molecular FormulaC29H24FNO2S
Molecular Weight469.58 g/mol
Exact Mass469.15
IUPAC Name[2-[(Z)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1/C(=C(\c1ccc(F)cc1C)C1CCC1)c1ccc2scnc2c1
InChIInChI=1S/C29H24FNO2S/c1-3-27(32)33-25-10-5-4-9-23(25)29(20-11-14-26-24(16-20)31-17-34-26)28(19-7-6-8-19)22-13-12-21(30)15-18(22)2/h3-5,9-17,19H,1,6-8H2,2H3/b29-28-
InChIKeyQJKKNMFMHFJSSN-ZIADKAODSA-N
XLogP7.59
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 57.59
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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Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl] prop-2-enoate?
The IUPAC name of [2-[(Z)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl] prop-2-enoate (CID 118007393) is [2-[(Z)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl] prop-2-enoate.
What is the SMILES notation for [2-[(Z)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl] prop-2-enoate?
The canonical SMILES for [2-[(Z)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccccc1/C(=C(\c1ccc(F)cc1C)C1CCC1)c1ccc2scnc2c1.
What is the InChIKey of [2-[(Z)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl] prop-2-enoate?
The InChIKey is QJKKNMFMHFJSSN-ZIADKAODSA-N. The full InChI is InChI=1S/C29H24FNO2S/c1-3-27(32)33-25-10-5-4-9-23(25)29(20-11-14-26-24(16-20)31-17-34-26)28(19-7-6-8-19)22-13-12-21(30)15-18(22)2/h3-5,9-17,19H,1,6-8H2,2H3/b29-28-.
What are the key properties of [2-[(Z)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl] prop-2-enoate?
[2-[(Z)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl] prop-2-enoate has a molecular weight of 469.58 g/mol, XLogP of 7.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl] prop-2-enoate is sourced from PubChem (CID 118007393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).