(E)-3-(1,3-benzothiazol-2-yl)-2-phenylprop-2-enoic acid

C16H11NO2S — CID 13082335

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-2-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C16H11NO2S/c18-16(19)12(11-6-2-1-3-7-11)10-15-17-13-8-4-5-9-14(13)20-15/h1-10H,(H,18,19)/b12-10+
InChIKeyRIWHJCZSCCBYKX-ZRDIBKRKSA-N
MW281.34 g/mol
LogP3.92
Rot. Bonds3

About (E)-3-(1,3-benzothiazol-2-yl)-2-phenylprop-2-enoic acid

(E)-3-(1,3-benzothiazol-2-yl)-2-phenylprop-2-enoic acid (PubChem CID 13082335) has the molecular formula C16H11NO2S and a molecular weight of 281.34 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-2-phenylprop-2-enoic acid
PubChem CID13082335
Molecular FormulaC16H11NO2S
Molecular Weight281.34 g/mol
Exact Mass281.05
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-2-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C16H11NO2S/c18-16(19)12(11-6-2-1-3-7-11)10-15-17-13-8-4-5-9-14(13)20-15/h1-10H,(H,18,19)/b12-10+
InChIKeyRIWHJCZSCCBYKX-ZRDIBKRKSA-N
XLogP3.92
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dibromoethenyl)-1,3-benzothiazole
CID 139773786
4-[2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 3622106
2H-benzotriazole;2,3-diphenylprop-2-enoic acid
CID 174921098
2-(1,3-benzothiazol-2-yl)-1-[4-(trichloromethyl)phenyl]ethenol
CID 173391309
(NZ)-N-(1,3-benzothiazol-2-ylmethylidene)hydroxylamine
CID 135703658
2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135794308
2-[(E)-2-(4-methylphenyl)-2-methylsulfanylethenyl]-1,3-benzothiazole
CID 177393571
(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-diphenylprop-2-en-1-one
CID 135494332
3-[(Z)-2-hydroxy-2-phenylethenyl]-1,4-benzothiazin-2-one
CID 135512928
2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazole
CID 154089216
2-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 2873903
2-ethenyl-1,3-benzothiazole;hydroiodide
CID 173330780

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-2-phenylprop-2-enoic acid?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-2-phenylprop-2-enoic acid (CID 13082335) is (E)-3-(1,3-benzothiazol-2-yl)-2-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-2-phenylprop-2-enoic acid?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-2-phenylprop-2-enoic acid is O=C(O)/C(=C/c1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-2-phenylprop-2-enoic acid?
The InChIKey is RIWHJCZSCCBYKX-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H11NO2S/c18-16(19)12(11-6-2-1-3-7-11)10-15-17-13-8-4-5-9-14(13)20-15/h1-10H,(H,18,19)/b12-10+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-2-phenylprop-2-enoic acid?
(E)-3-(1,3-benzothiazol-2-yl)-2-phenylprop-2-enoic acid has a molecular weight of 281.34 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-2-phenylprop-2-enoic acid is sourced from PubChem (CID 13082335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).