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

C12H18N2O2S2 — CID 107040403

IUPACmethyl 3-[2-(3-methylthiomorpholin-4-yl)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(N2CCSCC2C)n1
InChIInChI=1S/C12H18N2O2S2/c1-9-7-17-6-5-14(9)12-13-10(8-18-12)3-4-11(15)16-2/h8-9H,3-7H2,1-2H3
InChIKeyZGACNLQRZMNUGS-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.19
Rot. Bonds4

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

methyl 3-[2-(3-methylthiomorpholin-4-yl)-1,3-thiazol-4-yl]propanoate (PubChem CID 107040403) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is methyl 3-[2-(3-methylthiomorpholin-4-yl)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(3-methylthiomorpholin-4-yl)-1,3-thiazol-4-yl]propanoate
PubChem CID107040403
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Namemethyl 3-[2-(3-methylthiomorpholin-4-yl)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(N2CCSCC2C)n1
InChIInChI=1S/C12H18N2O2S2/c1-9-7-17-6-5-14(9)12-13-10(8-18-12)3-4-11(15)16-2/h8-9H,3-7H2,1-2H3
InChIKeyZGACNLQRZMNUGS-UHFFFAOYSA-N
XLogP2.19
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-(2,4-dimethylpiperidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 80576726
methyl 3-[2-(3-tert-butylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoate
CID 107040610
methyl 3-[2-[4-(methoxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]propanoate
CID 107040390
ethyl 3-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]propanoate
CID 103487795
methyl 3-[2-(4-ethoxypiperidin-1-yl)-1,3-thiazol-4-yl]propanoate
CID 107040083
methyl 3-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]propanoate
CID 107040545
methyl 3-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoate
CID 107040319
2-[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid
CID 155089917
methyl 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]propanoate
CID 107040506
methyl 3-[2-(2-cyclopropyl-6-methylmorpholin-4-yl)-1,3-thiazol-4-yl]propanoate
CID 154759902
methyl 3-[2-(1,4-dithian-2-ylmethylamino)-1,3-thiazol-4-yl]propanoate
CID 107040642
methyl 3-[2-(dimethylamino)-1,3-thiazol-4-yl]propanoate
CID 107039652

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-methylthiomorpholin-4-yl)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-(3-methylthiomorpholin-4-yl)-1,3-thiazol-4-yl]propanoate (CID 107040403) is methyl 3-[2-(3-methylthiomorpholin-4-yl)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(3-methylthiomorpholin-4-yl)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-(3-methylthiomorpholin-4-yl)-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(N2CCSCC2C)n1.
What is the InChIKey of methyl 3-[2-(3-methylthiomorpholin-4-yl)-1,3-thiazol-4-yl]propanoate?
The InChIKey is ZGACNLQRZMNUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c1-9-7-17-6-5-14(9)12-13-10(8-18-12)3-4-11(15)16-2/h8-9H,3-7H2,1-2H3.
What are the key properties of methyl 3-[2-(3-methylthiomorpholin-4-yl)-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-(3-methylthiomorpholin-4-yl)-1,3-thiazol-4-yl]propanoate has a molecular weight of 286.42 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-methylthiomorpholin-4-yl)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107040403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).