2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate

C13H12NO3S- — CID 7745420

IUPAC2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
SMILESCc1cccc(OCc2nc(CC(=O)[O-])cs2)c1
InChIInChI=1S/C13H13NO3S/c1-9-3-2-4-11(5-9)17-7-12-14-10(8-18-12)6-13(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)/p-1
InChIKeyBOOUIOVKKKCDGB-UHFFFAOYSA-M
MW262.31 g/mol
LogP1.32
Rot. Bonds5

About 2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate

2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate (PubChem CID 7745420) has the molecular formula C13H12NO3S- and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
PubChem CID7745420
Molecular FormulaC13H12NO3S-
Molecular Weight262.31 g/mol
Exact Mass262.05
IUPAC Name2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
SMILESCc1cccc(OCc2nc(CC(=O)[O-])cs2)c1
InChIInChI=1S/C13H13NO3S/c1-9-3-2-4-11(5-9)17-7-12-14-10(8-18-12)6-13(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)/p-1
InChIKeyBOOUIOVKKKCDGB-UHFFFAOYSA-M
XLogP1.32
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 7745392
1-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 82295832
N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 24714844
(3-iodophenyl) 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 16572622
1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1,3-di(propan-2-yl)urea
CID 46009665
4-methyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 46008746
N-cyclopropyl-3-methyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 42682443
N-[(2R)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide
CID 93165260
3-bromo-N-[(2S)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165281
2-methoxy-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-prop-2-enylacetamide
CID 24714836
1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea
CID 93165992
2-fluoro-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 42682438

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of 2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate (CID 7745420) is 2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for 2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for 2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate is Cc1cccc(OCc2nc(CC(=O)[O-])cs2)c1.
What is the InChIKey of 2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is BOOUIOVKKKCDGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13NO3S/c1-9-3-2-4-11(5-9)17-7-12-14-10(8-18-12)6-13(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)/p-1.
What are the key properties of 2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate?
2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 262.31 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 7745420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).