(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(3-chloro-4-pyridinyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid

C27H21ClN2O2S — CID 66806658

IUPAC(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(3-chloro-4-pyridinyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/C(=C(\c2ccncc2Cl)C2CCC2)c2ccc3scnc3c2)cc1
InChIInChI=1S/C27H21ClN2O2S/c28-22-15-29-13-12-21(22)27(18-2-1-3-18)26(20-9-10-24-23(14-20)30-16-33-24)19-7-4-17(5-8-19)6-11-25(31)32/h4-16,18H,1-3H2,(H,31,32)/b11-6+,27-26+
InChIKeyAGWDFGGJNBHYAV-MDTFMHQWSA-N
MW473.00 g/mol
LogP7.20
Rot. Bonds6

About (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(3-chloro-4-pyridinyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(3-chloro-4-pyridinyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid (PubChem CID 66806658) has the molecular formula C27H21ClN2O2S and a molecular weight of 473.00 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(3-chloro-4-pyridinyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(3-chloro-4-pyridinyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
PubChem CID66806658
Molecular FormulaC27H21ClN2O2S
Molecular Weight473.00 g/mol
Exact Mass472.10
IUPAC Name(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(3-chloro-4-pyridinyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/C(=C(\c2ccncc2Cl)C2CCC2)c2ccc3scnc3c2)cc1
InChIInChI=1S/C27H21ClN2O2S/c28-22-15-29-13-12-21(22)27(18-2-1-3-18)26(20-9-10-24-23(14-20)30-16-33-24)19-7-4-17(5-8-19)6-11-25(31)32/h4-16,18H,1-3H2,(H,31,32)/b11-6+,27-26+
InChIKeyAGWDFGGJNBHYAV-MDTFMHQWSA-N
XLogP7.20
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.00
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
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)-1-(1,3-benzothiazol-5-yl)-2-(4-cyano-2-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
CID 71745920
(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclopropyl-2-(6-methoxy-4-methyl-3-pyridinyl)ethenyl]phenyl]prop-2-enoic acid
CID 71747002
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
3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 66793385
3-[4-[2-(2-chlorophenyl)-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid
CID 123785044
(E)-3-[4-[(E)-2-(3-chloro-2-pyridinyl)-2-cyclobutyl-1-(2-oxo-3H-1-benzothiophen-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 158621483
3-[4-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid
CID 123553446
[2-[(E)-1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl] prop-2-enoate
CID 174699273
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(3-chloro-4-pyridinyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(3-chloro-4-pyridinyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid (CID 66806658) is (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(3-chloro-4-pyridinyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(3-chloro-4-pyridinyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(3-chloro-4-pyridinyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(/C(=C(\c2ccncc2Cl)C2CCC2)c2ccc3scnc3c2)cc1.
What is the InChIKey of (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(3-chloro-4-pyridinyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?
The InChIKey is AGWDFGGJNBHYAV-MDTFMHQWSA-N. The full InChI is InChI=1S/C27H21ClN2O2S/c28-22-15-29-13-12-21(22)27(18-2-1-3-18)26(20-9-10-24-23(14-20)30-16-33-24)19-7-4-17(5-8-19)6-11-25(31)32/h4-16,18H,1-3H2,(H,31,32)/b11-6+,27-26+.
What are the key properties of (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(3-chloro-4-pyridinyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(3-chloro-4-pyridinyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid has a molecular weight of 473.00 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(3-chloro-4-pyridinyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66806658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).