methyl 2-[acetyloxy(cyclohexyl)methyl]-1,3-thiazole-4-carboxylate

C14H19NO4S — CID 12991949

IUPACmethyl 2-[acetyloxy(cyclohexyl)methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(OC(C)=O)C2CCCCC2)n1
InChIInChI=1S/C14H19NO4S/c1-9(16)19-12(10-6-4-3-5-7-10)13-15-11(8-20-13)14(17)18-2/h8,10,12H,3-7H2,1-2H3
InChIKeyMLDFJIZZQNJQNY-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.11
Rot. Bonds4

About methyl 2-[acetyloxy(cyclohexyl)methyl]-1,3-thiazole-4-carboxylate

methyl 2-[acetyloxy(cyclohexyl)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 12991949) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 2-[acetyloxy(cyclohexyl)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[acetyloxy(cyclohexyl)methyl]-1,3-thiazole-4-carboxylate
PubChem CID12991949
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl 2-[acetyloxy(cyclohexyl)methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(OC(C)=O)C2CCCCC2)n1
InChIInChI=1S/C14H19NO4S/c1-9(16)19-12(10-6-4-3-5-7-10)13-15-11(8-20-13)14(17)18-2/h8,10,12H,3-7H2,1-2H3
InChIKeyMLDFJIZZQNJQNY-UHFFFAOYSA-N
XLogP3.11
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[cyclohexyl(methoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 116774203
methyl 2-[cyclopropyl(ethoxy)methyl]-1,3-thiazole-4-carboxylate
CID 116705184
methyl 2-[cyano(cyclopentyl)methyl]-1,3-thiazole-4-carboxylate
CID 82931848
methyl 2-(1-acetyloxy-3-methylbutyl)-1,3-thiazole-4-carboxylate
CID 12991951
2-[cyclohexyl(methoxy)methyl]-1,3-thiazol-4-ol
CID 130501377
methyl 2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropylpropanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 134490256
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
methyl 2-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate
CID 171860069
methyl 2-[cyclohexylmethyl(methyl)amino]-1,3-thiazole-4-carboxylate
CID 115424126
methyl 2-(2,2-dimethylcyclopropyl)-1,3-thiazole-4-carboxylate
CID 107925304
methyl 2-(cyclopentylsulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 115422556

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyloxy(cyclohexyl)methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[acetyloxy(cyclohexyl)methyl]-1,3-thiazole-4-carboxylate (CID 12991949) is methyl 2-[acetyloxy(cyclohexyl)methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[acetyloxy(cyclohexyl)methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[acetyloxy(cyclohexyl)methyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(OC(C)=O)C2CCCCC2)n1.
What is the InChIKey of methyl 2-[acetyloxy(cyclohexyl)methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is MLDFJIZZQNJQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-9(16)19-12(10-6-4-3-5-7-10)13-15-11(8-20-13)14(17)18-2/h8,10,12H,3-7H2,1-2H3.
What are the key properties of methyl 2-[acetyloxy(cyclohexyl)methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[acetyloxy(cyclohexyl)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyloxy(cyclohexyl)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 12991949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).