4-[2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid

C23H15NO3S — CID 3622106

IUPAC4-[2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(C=C(C(=O)c2ccccc2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H15NO3S/c25-21(16-6-2-1-3-7-16)18(14-15-10-12-17(13-11-15)23(26)27)22-24-19-8-4-5-9-20(19)28-22/h1-14H,(H,26,27)
InChIKeyTYPSIOJRJPUDHA-UHFFFAOYSA-N
MW385.44 g/mol
LogP5.42
Rot. Bonds5

About 4-[2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid

4-[2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid (PubChem CID 3622106) has the molecular formula C23H15NO3S and a molecular weight of 385.44 g/mol. Its IUPAC name is 4-[2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid
PubChem CID3622106
Molecular FormulaC23H15NO3S
Molecular Weight385.44 g/mol
Exact Mass385.08
IUPAC Name4-[2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(C=C(C(=O)c2ccccc2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H15NO3S/c25-21(16-6-2-1-3-7-16)18(14-15-10-12-17(13-11-15)23(26)27)22-24-19-8-4-5-9-20(19)28-22/h1-14H,(H,26,27)
InChIKeyTYPSIOJRJPUDHA-UHFFFAOYSA-N
XLogP5.42
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.44
LogP ≤ 55.42
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

2-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 2873903
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)-1-phenylprop-2-en-1-one
CID 7948078
2-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 3520954
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 92913637
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 7948071
2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one
CID 3510325
2-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 2753743
(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-diphenylprop-2-en-1-one
CID 135494332
2-[2-(4-methylphenyl)-1-phenylethenyl]-1,3-benzothiazole
CID 71321146
2-(1,3-benzothiazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-phenylprop-2-en-1-one
CID 3903152
2-(1,3-benzothiazol-2-yl)-3-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylprop-2-en-1-one
CID 4273542
(E)-3-(1,3-benzothiazol-2-yl)-2-phenylprop-2-enoic acid
CID 13082335

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid?
The IUPAC name of 4-[2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid (CID 3622106) is 4-[2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid is O=C(O)c1ccc(C=C(C(=O)c2ccccc2)c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid?
The InChIKey is TYPSIOJRJPUDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO3S/c25-21(16-6-2-1-3-7-16)18(14-15-10-12-17(13-11-15)23(26)27)22-24-19-8-4-5-9-20(19)28-22/h1-14H,(H,26,27).
What are the key properties of 4-[2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid?
4-[2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid has a molecular weight of 385.44 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid is sourced from PubChem (CID 3622106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).