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

C14H14NO3S- — CID 7745392

IUPAC2-[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(OCc2nc(CC(=O)[O-])cs2)cc1C
InChIInChI=1S/C14H15NO3S/c1-9-3-4-12(5-10(9)2)18-7-13-15-11(8-19-13)6-14(16)17/h3-5,8H,6-7H2,1-2H3,(H,16,17)/p-1
InChIKeyMYBWQXZUHDFUNZ-UHFFFAOYSA-M
MW276.34 g/mol
LogP1.63
Rot. Bonds5

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

2-[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetate (PubChem CID 7745392) has the molecular formula C14H14NO3S- and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name2-[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
PubChem CID7745392
Molecular FormulaC14H14NO3S-
Molecular Weight276.34 g/mol
Exact Mass276.07
IUPAC Name2-[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(OCc2nc(CC(=O)[O-])cs2)cc1C
InChIInChI=1S/C14H15NO3S/c1-9-3-4-12(5-10(9)2)18-7-13-15-11(8-19-13)6-14(16)17/h3-5,8H,6-7H2,1-2H3,(H,16,17)/p-1
InChIKeyMYBWQXZUHDFUNZ-UHFFFAOYSA-M
XLogP1.63
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 7745420
2-[2-[2-(3,4-dimethylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate
CID 9159506
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-methyl-N-propan-2-ylpropanamide
CID 42837404
N-cyclopropyl-N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]acetamide
CID 24714431
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)acetamide
CID 42837395
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylacetamide
CID 42837392
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-propan-2-ylbenzamide
CID 42837405
N-butan-2-yl-N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluorobenzamide
CID 42837406
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 46008919
2-[2-(naphthalen-2-yloxymethyl)-1,3-thiazol-4-yl]acetic acid
CID 46741059
1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-ethyl-1-prop-2-enylurea
CID 46009691
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide
CID 42682480

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of 2-[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetate (CID 7745392) is 2-[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for 2-[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for 2-[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetate is Cc1ccc(OCc2nc(CC(=O)[O-])cs2)cc1C.
What is the InChIKey of 2-[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is MYBWQXZUHDFUNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15NO3S/c1-9-3-4-12(5-10(9)2)18-7-13-15-11(8-19-13)6-14(16)17/h3-5,8H,6-7H2,1-2H3,(H,16,17)/p-1.
What are the key properties of 2-[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetate?
2-[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 276.34 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 7745392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).