methyl 5-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-1,3-thiazole-4-carboxylate

C13H18N2O3S2 — CID 106698135

IUPACmethyl 5-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CCSC(C)(C)C2)sc1C(C)=O
InChIInChI=1S/C13H18N2O3S2/c1-8(16)10-9(11(17)18-4)14-12(20-10)15-5-6-19-13(2,3)7-15/h5-7H2,1-4H3
InChIKeyOXWLMHZGJOUNKF-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.46
Rot. Bonds3

About methyl 5-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-1,3-thiazole-4-carboxylate

methyl 5-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-1,3-thiazole-4-carboxylate (PubChem CID 106698135) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is methyl 5-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-1,3-thiazole-4-carboxylate
PubChem CID106698135
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Namemethyl 5-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CCSC(C)(C)C2)sc1C(C)=O
InChIInChI=1S/C13H18N2O3S2/c1-8(16)10-9(11(17)18-4)14-12(20-10)15-5-6-19-13(2,3)7-15/h5-7H2,1-4H3
InChIKeyOXWLMHZGJOUNKF-UHFFFAOYSA-N
XLogP2.46
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-acetyl-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazole-4-carboxylate
CID 107460118
methyl 5-acetyl-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylate
CID 106697647
methyl 5-acetyl-2-(3,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
CID 106697758
methyl 5-acetyl-2-(3,3-dimethylmorpholin-4-yl)-1,3-thiazole-4-carboxylate
CID 106697412
methyl 5-acetyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylate
CID 106697820
methyl 5-acetyl-2-(2-methyl-1,4-oxazepan-4-yl)-1,3-thiazole-4-carboxylate
CID 106697593
1-(4-methoxycarbonyl-5-methyl-1,3-thiazol-2-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 122052571
N-[[2-(2,2-dimethylthiomorpholin-4-yl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 107510775
methyl 5-acetyl-2-(2,3-dihydroindol-1-yl)-1,3-thiazole-4-carboxylate
CID 106696904
5-acetyl-4-amino-2-(2,2-dimethylthiomorpholin-4-yl)thiophene-3-carbonitrile
CID 103506654
methyl 4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
CID 63615066
methyl 5-acetyl-2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate
CID 106696597

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-1,3-thiazole-4-carboxylate (CID 106698135) is methyl 5-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N2CCSC(C)(C)C2)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is OXWLMHZGJOUNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-8(16)10-9(11(17)18-4)14-12(20-10)15-5-6-19-13(2,3)7-15/h5-7H2,1-4H3.
What are the key properties of methyl 5-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 314.43 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106698135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).