methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole-5-carboxylate

C15H15NO3S — CID 80573673

IUPACmethyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2cccc3c2OC(C)(C)C3)s1
InChIInChI=1S/C15H15NO3S/c1-15(2)7-9-5-4-6-10(12(9)19-15)13-16-8-11(20-13)14(17)18-3/h4-6,8H,7H2,1-3H3
InChIKeyFTPHAVAGVLLDIU-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.31
Rot. Bonds2

About methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole-5-carboxylate

methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole-5-carboxylate (PubChem CID 80573673) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole-5-carboxylate
PubChem CID80573673
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Namemethyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2cccc3c2OC(C)(C)C3)s1
InChIInChI=1S/C15H15NO3S/c1-15(2)7-9-5-4-6-10(12(9)19-15)13-16-8-11(20-13)14(17)18-3/h4-6,8H,7H2,1-3H3
InChIKeyFTPHAVAGVLLDIU-UHFFFAOYSA-N
XLogP3.31
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
CID 80572561
N-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 64507015
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)pyrimidin-5-amine
CID 64506787
4-(chloromethyl)-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole
CID 64506573
methyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]benzoate
CID 24818301
methyl 2,2-dimethyl-4-oxo-3H-chromene-8-carboxylate
CID 137332825
methyl (2R)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-2-methylpentanoate
CID 97261623
methyl 4-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynylsulfamoyl]benzoate
CID 90578753
[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-imidazol-5-yl]methanol
CID 64508144
methyl 2-(4-fluorophenyl)-1,3-thiazole-5-carboxylate
CID 57362704
ethyl 2-(2-methylphenyl)-1,3-thiazole-5-carboxylate
CID 91757223
methyl N-[carbonochloridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate
CID 13241354

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole-5-carboxylate (CID 80573673) is methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(-c2cccc3c2OC(C)(C)C3)s1.
What is the InChIKey of methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is FTPHAVAGVLLDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-15(2)7-9-5-4-6-10(12(9)19-15)13-16-8-11(20-13)14(17)18-3/h4-6,8H,7H2,1-3H3.
What are the key properties of methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole-5-carboxylate?
methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 289.36 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80573673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).