methyl 2,2-dimethyl-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propanoate

C13H21NO2S — CID 116969019

IUPACmethyl 2,2-dimethyl-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propanoate
SMILESCOC(=O)C(C)(C)Cc1nc(CC(C)C)cs1
InChIInChI=1S/C13H21NO2S/c1-9(2)6-10-8-17-11(14-10)7-13(3,4)12(15)16-5/h8-9H,6-7H2,1-5H3
InChIKeyZACDJSLMJHEGJF-UHFFFAOYSA-N
MW255.38 g/mol
LogP3.08
Rot. Bonds5

About methyl 2,2-dimethyl-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propanoate

methyl 2,2-dimethyl-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propanoate (PubChem CID 116969019) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propanoate
PubChem CID116969019
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Namemethyl 2,2-dimethyl-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propanoate
SMILESCOC(=O)C(C)(C)Cc1nc(CC(C)C)cs1
InChIInChI=1S/C13H21NO2S/c1-9(2)6-10-8-17-11(14-10)7-13(3,4)12(15)16-5/h8-9H,6-7H2,1-5H3
InChIKeyZACDJSLMJHEGJF-UHFFFAOYSA-N
XLogP3.08
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-methyl-2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]butanoate
CID 116969733
2,2-dimethyl-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propan-1-amine
CID 116965203
4-(2,3-dimethylbutyl)-2-(2,2-dimethylpropyl)-1,3-thiazole
CID 170239016
2-methyl-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propan-1-amine
CID 116965082
methyl 3-[5-[4-(2-ethylpentyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoate
CID 163498122
2-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]acetic acid
CID 63892978
methyl 3-(5-bromo-1,3-thiazol-2-yl)-2,2-dimethylpropanoate
CID 121311857
N-ethyl-4-(2-methylpropyl)-1,3-thiazol-2-amine
CID 58115634
2-[4-(2-methylpropyl)-1,3-thiazol-2-yl]ethanimidamide
CID 149175653
3-methyl-2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]butan-1-amine
CID 116969696
4-(2-methylpropyl)-2-undecyl-1,3-thiazole
CID 122184889
N-methyl-4-(2-methylpropyl)-1,3-thiazol-2-amine
CID 59665191

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propanoate (CID 116969019) is methyl 2,2-dimethyl-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propanoate is COC(=O)C(C)(C)Cc1nc(CC(C)C)cs1.
What is the InChIKey of methyl 2,2-dimethyl-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propanoate?
The InChIKey is ZACDJSLMJHEGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-9(2)6-10-8-17-11(14-10)7-13(3,4)12(15)16-5/h8-9H,6-7H2,1-5H3.
What are the key properties of methyl 2,2-dimethyl-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propanoate?
methyl 2,2-dimethyl-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propanoate has a molecular weight of 255.38 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propanoate is sourced from PubChem (CID 116969019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).