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

C16H17NO2S2 — CID 94805173

IUPAC2-[2-[3-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid
SMILESC=C(C)CSCc1cccc(-c2nc(CC(=O)O)cs2)c1
InChIInChI=1S/C16H17NO2S2/c1-11(2)8-20-9-12-4-3-5-13(6-12)16-17-14(10-21-16)7-15(18)19/h3-6,10H,1,7-9H2,2H3,(H,18,19)
InChIKeyZBEWJZWIXMLDJY-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.25
Rot. Bonds7

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

2-[2-[3-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 94805173) has the molecular formula C16H17NO2S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-[2-[3-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID94805173
Molecular FormulaC16H17NO2S2
Molecular Weight319.45 g/mol
Exact Mass319.07
IUPAC Name2-[2-[3-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid
SMILESC=C(C)CSCc1cccc(-c2nc(CC(=O)O)cs2)c1
InChIInChI=1S/C16H17NO2S2/c1-11(2)8-20-9-12-4-3-5-13(6-12)16-17-14(10-21-16)7-15(18)19/h3-6,10H,1,7-9H2,2H3,(H,18,19)
InChIKeyZBEWJZWIXMLDJY-UHFFFAOYSA-N
XLogP4.25
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-(prop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid
CID 82178055
2-[2-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 82032239
2-[4-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 82178460
2-[2-[3-[[tert-butyl(ethyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 39159639
ethyl 2-[2-[3-(aminomethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 107380235
2-[2-[4-[[benzyl(methyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 39159753
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-(3-methoxyphenoxy)phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20991322
2-[2-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20987846
1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]propan-2-one
CID 115089439

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[3-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid (CID 94805173) is 2-[2-[3-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[3-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid is C=C(C)CSCc1cccc(-c2nc(CC(=O)O)cs2)c1.
What is the InChIKey of 2-[2-[3-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is ZBEWJZWIXMLDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S2/c1-11(2)8-20-9-12-4-3-5-13(6-12)16-17-14(10-21-16)7-15(18)19/h3-6,10H,1,7-9H2,2H3,(H,18,19).
What are the key properties of 2-[2-[3-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[3-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 319.45 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 94805173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).