methyl 2-(1-acetyloxy-3-methylbutyl)-1,3-thiazole-4-carboxylate

C12H17NO4S — CID 12991951

IUPACmethyl 2-(1-acetyloxy-3-methylbutyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(CC(C)C)OC(C)=O)n1
InChIInChI=1S/C12H17NO4S/c1-7(2)5-10(17-8(3)14)11-13-9(6-18-11)12(15)16-4/h6-7,10H,5H2,1-4H3
InChIKeyAQTOHTQKPWGTJJ-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.58
Rot. Bonds5

About methyl 2-(1-acetyloxy-3-methylbutyl)-1,3-thiazole-4-carboxylate

methyl 2-(1-acetyloxy-3-methylbutyl)-1,3-thiazole-4-carboxylate (PubChem CID 12991951) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl 2-(1-acetyloxy-3-methylbutyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-acetyloxy-3-methylbutyl)-1,3-thiazole-4-carboxylate
PubChem CID12991951
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Namemethyl 2-(1-acetyloxy-3-methylbutyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(CC(C)C)OC(C)=O)n1
InChIInChI=1S/C12H17NO4S/c1-7(2)5-10(17-8(3)14)11-13-9(6-18-11)12(15)16-4/h6-7,10H,5H2,1-4H3
InChIKeyAQTOHTQKPWGTJJ-UHFFFAOYSA-N
XLogP2.58
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropylpropanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 134490256
methyl 2-[(1R,3R)-3-[acetyl(methyl)amino]-4-methyl-1-(methylcarbamothioyloxy)pentyl]-1,3-thiazole-4-carboxylate
CID 90338301
methyl 2-[(1S)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate
CID 10998411
methyl 2-[(1R)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate
CID 11378914
2-(1-acetyloxypropyl)-1,3-thiazole-4-carboxylic acid
CID 123487307
methyl 2-[acetyloxy(cyclohexyl)methyl]-1,3-thiazole-4-carboxylate
CID 12991949
methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 129195716
methyl 2-[3-[acetyl(methyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 59515969
methyl 2-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate
CID 171860069
[(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-(methylamino)pentyl] acetate
CID 146691205
2-[1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid;ethane
CID 145146468
methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate
CID 171874179

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-acetyloxy-3-methylbutyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(1-acetyloxy-3-methylbutyl)-1,3-thiazole-4-carboxylate (CID 12991951) is methyl 2-(1-acetyloxy-3-methylbutyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(1-acetyloxy-3-methylbutyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(1-acetyloxy-3-methylbutyl)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(CC(C)C)OC(C)=O)n1.
What is the InChIKey of methyl 2-(1-acetyloxy-3-methylbutyl)-1,3-thiazole-4-carboxylate?
The InChIKey is AQTOHTQKPWGTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-7(2)5-10(17-8(3)14)11-13-9(6-18-11)12(15)16-4/h6-7,10H,5H2,1-4H3.
What are the key properties of methyl 2-(1-acetyloxy-3-methylbutyl)-1,3-thiazole-4-carboxylate?
methyl 2-(1-acetyloxy-3-methylbutyl)-1,3-thiazole-4-carboxylate has a molecular weight of 271.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-acetyloxy-3-methylbutyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 12991951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).