(E)-3-[2-acetyl-3-(4-phenyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid

C20H15NO3S — CID 21296536

IUPAC(E)-3-[2-acetyl-3-(4-phenyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid
SMILESCC(=O)c1c(/C=C/C(=O)O)cccc1-c1nc(-c2ccccc2)cs1
InChIInChI=1S/C20H15NO3S/c1-13(22)19-15(10-11-18(23)24)8-5-9-16(19)20-21-17(12-25-20)14-6-3-2-4-7-14/h2-12H,1H3,(H,23,24)/b11-10+
InChIKeyPAMYLARAUMIDHX-ZHACJKMWSA-N
MW349.41 g/mol
LogP4.78
Rot. Bonds5

About (E)-3-[2-acetyl-3-(4-phenyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid

(E)-3-[2-acetyl-3-(4-phenyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid (PubChem CID 21296536) has the molecular formula C20H15NO3S and a molecular weight of 349.41 g/mol. Its IUPAC name is (E)-3-[2-acetyl-3-(4-phenyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-acetyl-3-(4-phenyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid
PubChem CID21296536
Molecular FormulaC20H15NO3S
Molecular Weight349.41 g/mol
Exact Mass349.08
IUPAC Name(E)-3-[2-acetyl-3-(4-phenyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid
SMILESCC(=O)c1c(/C=C/C(=O)O)cccc1-c1nc(-c2ccccc2)cs1
InChIInChI=1S/C20H15NO3S/c1-13(22)19-15(10-11-18(23)24)8-5-9-16(19)20-21-17(12-25-20)14-6-3-2-4-7-14/h2-12H,1H3,(H,23,24)/b11-10+
InChIKeyPAMYLARAUMIDHX-ZHACJKMWSA-N
XLogP4.78
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 54.78
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

(Z)-3-(2-phenylphenyl)prop-2-enoic acid
CID 19261531
methyl 2-(4-phenyl-1,3-thiazol-2-yl)benzoate
CID 142384414
(E)-3-(2-methoxy-3-phenylphenyl)prop-2-enoic acid
CID 170872372
(Z)-3-[2-(4-acetamidophenyl)phenyl]prop-2-enoic acid
CID 175439123
3-(2-acetylphenyl)prop-2-enoic acid;hydrochloride
CID 174578374
[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786917
(E)-3-[2-(3-bromophenyl)phenyl]prop-2-enoic acid
CID 22990266
N-[3-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]acetamide
CID 84564808
3-(2-nitrophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 1304786
3-(2-butoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 5050313
(E)-3-(2,4-dichlorophenyl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 108751443
2-(2-methylphenyl)-5-(4-phenyl-1,3-thiazol-2-yl)benzoic acid
CID 89470594

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-acetyl-3-(4-phenyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-acetyl-3-(4-phenyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid (CID 21296536) is (E)-3-[2-acetyl-3-(4-phenyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-acetyl-3-(4-phenyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-acetyl-3-(4-phenyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid is CC(=O)c1c(/C=C/C(=O)O)cccc1-c1nc(-c2ccccc2)cs1.
What is the InChIKey of (E)-3-[2-acetyl-3-(4-phenyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid?
The InChIKey is PAMYLARAUMIDHX-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H15NO3S/c1-13(22)19-15(10-11-18(23)24)8-5-9-16(19)20-21-17(12-25-20)14-6-3-2-4-7-14/h2-12H,1H3,(H,23,24)/b11-10+.
What are the key properties of (E)-3-[2-acetyl-3-(4-phenyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid?
(E)-3-[2-acetyl-3-(4-phenyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid has a molecular weight of 349.41 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-acetyl-3-(4-phenyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 21296536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).