(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-phenylethenyl]phenyl]prop-2-enoic acid

C28H23NO2S — CID 66800044

IUPAC(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-phenylethenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/C(=C(\c2ccccc2)C2CCC2)c2ccc3scnc3c2)cc1
InChIInChI=1S/C28H23NO2S/c30-26(31)16-11-19-9-12-22(13-10-19)28(23-14-15-25-24(17-23)29-18-32-25)27(21-7-4-8-21)20-5-2-1-3-6-20/h1-3,5-6,9-18,21H,4,7-8H2,(H,30,31)/b16-11+,28-27-
InChIKeyYZCIUZSDAQTSGT-WKVUNKNDSA-N
MW437.56 g/mol
LogP7.15
Rot. Bonds6

About (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-phenylethenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-phenylethenyl]phenyl]prop-2-enoic acid (PubChem CID 66800044) has the molecular formula C28H23NO2S and a molecular weight of 437.56 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-phenylethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-phenylethenyl]phenyl]prop-2-enoic acid
PubChem CID66800044
Molecular FormulaC28H23NO2S
Molecular Weight437.56 g/mol
Exact Mass437.14
IUPAC Name(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-phenylethenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/C(=C(\c2ccccc2)C2CCC2)c2ccc3scnc3c2)cc1
InChIInChI=1S/C28H23NO2S/c30-26(31)16-11-19-9-12-22(13-10-19)28(23-14-15-25-24(17-23)29-18-32-25)27(21-7-4-8-21)20-5-2-1-3-6-20/h1-3,5-6,9-18,21H,4,7-8H2,(H,30,31)/b16-11+,28-27-
InChIKeyYZCIUZSDAQTSGT-WKVUNKNDSA-N
XLogP7.15
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-phenylethenyl]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-phenylethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-phenylethenyl]phenyl]prop-2-enoic acid (CID 66800044) is (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-phenylethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-phenylethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-phenylethenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(/C(=C(\c2ccccc2)C2CCC2)c2ccc3scnc3c2)cc1.
What is the InChIKey of (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-phenylethenyl]phenyl]prop-2-enoic acid?
The InChIKey is YZCIUZSDAQTSGT-WKVUNKNDSA-N. The full InChI is InChI=1S/C28H23NO2S/c30-26(31)16-11-19-9-12-22(13-10-19)28(23-14-15-25-24(17-23)29-18-32-25)27(21-7-4-8-21)20-5-2-1-3-6-20/h1-3,5-6,9-18,21H,4,7-8H2,(H,30,31)/b16-11+,28-27-.
What are the key properties of (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-phenylethenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-phenylethenyl]phenyl]prop-2-enoic acid has a molecular weight of 437.56 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclobutyl-2-phenylethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66800044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).