methyl 2-(tert-butylsulfanylmethyl)-5-methyl-1,3-thiazole-4-carboxylate

C11H17NO2S2 — CID 115422857

IUPACmethyl 2-(tert-butylsulfanylmethyl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(CSC(C)(C)C)sc1C
InChIInChI=1S/C11H17NO2S2/c1-7-9(10(13)14-5)12-8(16-7)6-15-11(2,3)4/h6H2,1-5H3
InChIKeyZMSQZMUOACJSSS-UHFFFAOYSA-N
MW259.40 g/mol
LogP3.27
Rot. Bonds3

About methyl 2-(tert-butylsulfanylmethyl)-5-methyl-1,3-thiazole-4-carboxylate

methyl 2-(tert-butylsulfanylmethyl)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 115422857) has the molecular formula C11H17NO2S2 and a molecular weight of 259.40 g/mol. Its IUPAC name is methyl 2-(tert-butylsulfanylmethyl)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(tert-butylsulfanylmethyl)-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID115422857
Molecular FormulaC11H17NO2S2
Molecular Weight259.40 g/mol
Exact Mass259.07
IUPAC Namemethyl 2-(tert-butylsulfanylmethyl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(CSC(C)(C)C)sc1C
InChIInChI=1S/C11H17NO2S2/c1-7-9(10(13)14-5)12-8(16-7)6-15-11(2,3)4/h6H2,1-5H3
InChIKeyZMSQZMUOACJSSS-UHFFFAOYSA-N
XLogP3.27
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-methyl-2-propyl-1,3-thiazole-4-carboxylate
CID 115422950
methyl 2-[(dimethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 115422814
methyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 113306535
methyl 2-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 113306531
methyl 2-[(2-methoxyethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 115422071
methyl 2-[(3,4-dichlorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 115422892
methyl 2-[2-[(2-chloroacetyl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 167910752
methyl 5-methyl-2-(3-methylpentan-3-ylamino)-1,3-thiazole-4-carboxylate
CID 106331938
methyl 2-[(2-methoxy-2-oxoethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115423220
methyl 5-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1,3-thiazole-4-carboxylate
CID 130179602
methyl 2-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 106543880
methyl 2-(3-ethylpentan-3-ylamino)-5-methyl-1,3-thiazole-4-carboxylate
CID 113307209

Frequently Asked Questions

What is the IUPAC name of methyl 2-(tert-butylsulfanylmethyl)-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(tert-butylsulfanylmethyl)-5-methyl-1,3-thiazole-4-carboxylate (CID 115422857) is methyl 2-(tert-butylsulfanylmethyl)-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(tert-butylsulfanylmethyl)-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(tert-butylsulfanylmethyl)-5-methyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(CSC(C)(C)C)sc1C.
What is the InChIKey of methyl 2-(tert-butylsulfanylmethyl)-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is ZMSQZMUOACJSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S2/c1-7-9(10(13)14-5)12-8(16-7)6-15-11(2,3)4/h6H2,1-5H3.
What are the key properties of methyl 2-(tert-butylsulfanylmethyl)-5-methyl-1,3-thiazole-4-carboxylate?
methyl 2-(tert-butylsulfanylmethyl)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 259.40 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(tert-butylsulfanylmethyl)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115422857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).