2-[2-[3-(prop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid

C15H15NO2S2 — CID 82178055

IUPAC2-[2-[3-(prop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid
SMILESC=CCSCc1cccc(-c2nc(CC(=O)O)cs2)c1
InChIInChI=1S/C15H15NO2S2/c1-2-6-19-9-11-4-3-5-12(7-11)15-16-13(10-20-15)8-14(17)18/h2-5,7,10H,1,6,8-9H2,(H,17,18)
InChIKeySOZSPCGUFNRNFY-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.86
Rot. Bonds7

About 2-[2-[3-(prop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[3-(prop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 82178055) has the molecular formula C15H15NO2S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-[2-[3-(prop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(prop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID82178055
Molecular FormulaC15H15NO2S2
Molecular Weight305.42 g/mol
Exact Mass305.05
IUPAC Name2-[2-[3-(prop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid
SMILESC=CCSCc1cccc(-c2nc(CC(=O)O)cs2)c1
InChIInChI=1S/C15H15NO2S2/c1-2-6-19-9-11-4-3-5-12(7-11)15-16-13(10-20-15)8-14(17)18/h2-5,7,10H,1,6,8-9H2,(H,17,18)
InChIKeySOZSPCGUFNRNFY-UHFFFAOYSA-N
XLogP3.86
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid
CID 94805173
2-[2-[3-[[tert-butyl(ethyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 39159639
2-[2-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 82032239
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
2-[2-[4-[[benzyl(methyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 39159753
2-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]acetic acid
CID 43658690
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 18593828
2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetic acid
CID 98022615
sodium 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 4671727
2-[2-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 22680899
ethyl 2-[2-[3-(aminomethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 107380235
2-[2-[4-(3-methoxyphenoxy)phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20991322

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(prop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[3-(prop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid (CID 82178055) is 2-[2-[3-(prop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-(prop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[3-(prop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid is C=CCSCc1cccc(-c2nc(CC(=O)O)cs2)c1.
What is the InChIKey of 2-[2-[3-(prop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is SOZSPCGUFNRNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S2/c1-2-6-19-9-11-4-3-5-12(7-11)15-16-13(10-20-15)8-14(17)18/h2-5,7,10H,1,6,8-9H2,(H,17,18).
What are the key properties of 2-[2-[3-(prop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[3-(prop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 305.42 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(prop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 82178055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).