1,3-thiazol-2-ylmethyl 2,2-dimethylpropanoate

C9H13NO2S — CID 68640764

IUPAC1,3-thiazol-2-ylmethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1nccs1
InChIInChI=1S/C9H13NO2S/c1-9(2,3)8(11)12-6-7-10-4-5-13-7/h4-5H,6H2,1-3H3
InChIKeyZWQXDHJXCOMBMG-UHFFFAOYSA-N
MW199.27 g/mol
LogP2.23
Rot. Bonds2

About 1,3-thiazol-2-ylmethyl 2,2-dimethylpropanoate

1,3-thiazol-2-ylmethyl 2,2-dimethylpropanoate (PubChem CID 68640764) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is 1,3-thiazol-2-ylmethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1,3-thiazol-2-ylmethyl 2,2-dimethylpropanoate
PubChem CID68640764
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Name1,3-thiazol-2-ylmethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1nccs1
InChIInChI=1S/C9H13NO2S/c1-9(2,3)8(11)12-6-7-10-4-5-13-7/h4-5H,6H2,1-3H3
InChIKeyZWQXDHJXCOMBMG-UHFFFAOYSA-N
XLogP2.23
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

molecular hydrogen;1,3-thiazol-2-ylmethyl carbamate
CID 143737487
(5-formyl-1,3-thiazol-2-yl)methyl 2,2-dimethylpropanoate
CID 134318866
1,3-thiazol-2-ylmethyl N-(1,3-thiazol-2-yl)carbamate
CID 143406687
1H-imidazol-2-ylmethyl 2,2-dimethylpropanoate
CID 54274629
4-methoxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-one
CID 103023379
methyl 3-amino-3-(1,3-thiazol-2-yl)butanoate
CID 79848838
2-methyl-2-(1,3-thiazol-2-ylmethylamino)propanoic acid
CID 78969560
2,2-dimethyl-N'-(1,3-thiazol-2-ylmethyl)propanimidamide
CID 63177184
1,3-thiazol-2-ylmethyl 2H-chromene-3-carboxylate
CID 51093336
diethyl 2-(2-methylpropyl)-2-(1,3-thiazol-2-ylmethyl)propanedioate
CID 103972814
2-bromo-2-methyl-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 82110511
dipropan-2-yl 2-(1,3-thiazol-2-ylmethyl)propanedioate
CID 103972762

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-2-ylmethyl 2,2-dimethylpropanoate?
The IUPAC name of 1,3-thiazol-2-ylmethyl 2,2-dimethylpropanoate (CID 68640764) is 1,3-thiazol-2-ylmethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 1,3-thiazol-2-ylmethyl 2,2-dimethylpropanoate?
The canonical SMILES for 1,3-thiazol-2-ylmethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCc1nccs1.
What is the InChIKey of 1,3-thiazol-2-ylmethyl 2,2-dimethylpropanoate?
The InChIKey is ZWQXDHJXCOMBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-9(2,3)8(11)12-6-7-10-4-5-13-7/h4-5H,6H2,1-3H3.
What are the key properties of 1,3-thiazol-2-ylmethyl 2,2-dimethylpropanoate?
1,3-thiazol-2-ylmethyl 2,2-dimethylpropanoate has a molecular weight of 199.27 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-2-ylmethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 68640764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).