methyl 3-[2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]propanoate

C11H18N2O4S2 — CID 107040512

IUPACmethyl 3-[2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(N(C)CCS(C)(=O)=O)n1
InChIInChI=1S/C11H18N2O4S2/c1-13(6-7-19(3,15)16)11-12-9(8-18-11)4-5-10(14)17-2/h8H,4-7H2,1-3H3
InChIKeyHBAOXSOYYOZGRW-UHFFFAOYSA-N
MW306.41 g/mol
LogP0.73
Rot. Bonds7

About methyl 3-[2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]propanoate

methyl 3-[2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]propanoate (PubChem CID 107040512) has the molecular formula C11H18N2O4S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is methyl 3-[2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]propanoate
PubChem CID107040512
Molecular FormulaC11H18N2O4S2
Molecular Weight306.41 g/mol
Exact Mass306.07
IUPAC Namemethyl 3-[2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(N(C)CCS(C)(=O)=O)n1
InChIInChI=1S/C11H18N2O4S2/c1-13(6-7-19(3,15)16)11-12-9(8-18-11)4-5-10(14)17-2/h8H,4-7H2,1-3H3
InChIKeyHBAOXSOYYOZGRW-UHFFFAOYSA-N
XLogP0.73
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[2-[methyl(propyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107039998
methyl 3-[2-[2-methoxyethyl(methyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040251
methyl 3-[2-(dimethylamino)-1,3-thiazol-4-yl]propanoate
CID 107039652
methyl 3-[2-[methyl(2-phenylethyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040420
methyl 3-[2-[methyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040003
N-methyl-4-(methylaminomethyl)-N-(2-methylsulfonylethyl)-1,3-thiazol-2-amine
CID 79859441
4-bromo-N-methyl-N-(2-methylsulfonylethyl)-1,3-thiazol-2-amine
CID 79864884
ethyl 3-[2-[2-ethoxyethyl(methyl)amino]-1,3-thiazol-4-yl]propanoate
CID 103488236
methyl 2-[2-[methyl(2-thiophen-2-ylethyl)amino]-1,3-thiazol-4-yl]acetate
CID 80576618
methyl 2-[2-[3-methoxypropyl(methyl)amino]-1,3-thiazol-4-yl]acetate
CID 80576775
3-[2-[3-(dimethylamino)propyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103487682
methyl 3-[2-[(1-ethylpiperidin-4-yl)-methylamino]-1,3-thiazol-4-yl]propanoate
CID 107040183

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]propanoate (CID 107040512) is methyl 3-[2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(N(C)CCS(C)(=O)=O)n1.
What is the InChIKey of methyl 3-[2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]propanoate?
The InChIKey is HBAOXSOYYOZGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S2/c1-13(6-7-19(3,15)16)11-12-9(8-18-11)4-5-10(14)17-2/h8H,4-7H2,1-3H3.
What are the key properties of methyl 3-[2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]propanoate has a molecular weight of 306.41 g/mol, XLogP of 0.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107040512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).