3-[(E)-2-(1,3-thiazol-4-yl)ethenyl]benzoic acid

C12H9NO2S — CID 155479518

IUPAC3-[(E)-2-(1,3-thiazol-4-yl)ethenyl]benzoic acid
SMILESO=C(O)c1cccc(/C=C/c2cscn2)c1
InChIInChI=1S/C12H9NO2S/c14-12(15)10-3-1-2-9(6-10)4-5-11-7-16-8-13-11/h1-8H,(H,14,15)/b5-4+
InChIKeyDOOINVFCOIYLDL-SNAWJCMRSA-N
MW231.28 g/mol
LogP3.01
Rot. Bonds3

About 3-[(E)-2-(1,3-thiazol-4-yl)ethenyl]benzoic acid

3-[(E)-2-(1,3-thiazol-4-yl)ethenyl]benzoic acid (PubChem CID 155479518) has the molecular formula C12H9NO2S and a molecular weight of 231.28 g/mol. Its IUPAC name is 3-[(E)-2-(1,3-thiazol-4-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-2-(1,3-thiazol-4-yl)ethenyl]benzoic acid
PubChem CID155479518
Molecular FormulaC12H9NO2S
Molecular Weight231.28 g/mol
Exact Mass231.04
IUPAC Name3-[(E)-2-(1,3-thiazol-4-yl)ethenyl]benzoic acid
SMILESO=C(O)c1cccc(/C=C/c2cscn2)c1
InChIInChI=1S/C12H9NO2S/c14-12(15)10-3-1-2-9(6-10)4-5-11-7-16-8-13-11/h1-8H,(H,14,15)/b5-4+
InChIKeyDOOINVFCOIYLDL-SNAWJCMRSA-N
XLogP3.01
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid
CID 67720414
3-(2-bromoethenyl)benzoic acid
CID 151248021
3-[(E)-2-pyridazin-4-ylethenyl]benzoic acid
CID 86798848
3-[2-[3-(dihydroxymethyl)phenyl]ethenyl]benzoic acid
CID 73456144
3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzoic acid
CID 155479639
3-(2-methylprop-1-enyl)benzoic acid
CID 144799452
3-(2-methoxyethenyl)benzoic acid
CID 70467435
3-formylbenzoic acid;methanol
CID 142242456
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
3-[(Z)-2-[3-(2,2-dimethylpropanoylamino)phenyl]ethenyl]benzoic acid
CID 102374289
3-[2-(4-bromonaphthalen-1-yl)ethenyl]benzoic acid
CID 70566086
3-[(E)-dec-1-enyl]benzoic acid
CID 14233876

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(1,3-thiazol-4-yl)ethenyl]benzoic acid?
The IUPAC name of 3-[(E)-2-(1,3-thiazol-4-yl)ethenyl]benzoic acid (CID 155479518) is 3-[(E)-2-(1,3-thiazol-4-yl)ethenyl]benzoic acid.
What is the SMILES notation for 3-[(E)-2-(1,3-thiazol-4-yl)ethenyl]benzoic acid?
The canonical SMILES for 3-[(E)-2-(1,3-thiazol-4-yl)ethenyl]benzoic acid is O=C(O)c1cccc(/C=C/c2cscn2)c1.
What is the InChIKey of 3-[(E)-2-(1,3-thiazol-4-yl)ethenyl]benzoic acid?
The InChIKey is DOOINVFCOIYLDL-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H9NO2S/c14-12(15)10-3-1-2-9(6-10)4-5-11-7-16-8-13-11/h1-8H,(H,14,15)/b5-4+.
What are the key properties of 3-[(E)-2-(1,3-thiazol-4-yl)ethenyl]benzoic acid?
3-[(E)-2-(1,3-thiazol-4-yl)ethenyl]benzoic acid has a molecular weight of 231.28 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(1,3-thiazol-4-yl)ethenyl]benzoic acid is sourced from PubChem (CID 155479518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).