ethyl 2-methyl-5-[4-(2-methyl-1,3-thiazol-5-yl)oxan-4-yl]oxy-1-benzofuran-3-carboxylate

C21H23NO5S — CID 178077269

IUPACethyl 2-methyl-5-[4-(2-methyl-1,3-thiazol-5-yl)oxan-4-yl]oxy-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(OC3(c4cnc(C)s4)CCOCC3)cc12
InChIInChI=1S/C21H23NO5S/c1-4-25-20(23)19-13(2)26-17-6-5-15(11-16(17)19)27-21(7-9-24-10-8-21)18-12-22-14(3)28-18/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeyUZNHVMSQZMQQQP-UHFFFAOYSA-N
MW401.48 g/mol
LogP4.77
Rot. Bonds5

About ethyl 2-methyl-5-[4-(2-methyl-1,3-thiazol-5-yl)oxan-4-yl]oxy-1-benzofuran-3-carboxylate

ethyl 2-methyl-5-[4-(2-methyl-1,3-thiazol-5-yl)oxan-4-yl]oxy-1-benzofuran-3-carboxylate (PubChem CID 178077269) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is ethyl 2-methyl-5-[4-(2-methyl-1,3-thiazol-5-yl)oxan-4-yl]oxy-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-[4-(2-methyl-1,3-thiazol-5-yl)oxan-4-yl]oxy-1-benzofuran-3-carboxylate
PubChem CID178077269
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Nameethyl 2-methyl-5-[4-(2-methyl-1,3-thiazol-5-yl)oxan-4-yl]oxy-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(OC3(c4cnc(C)s4)CCOCC3)cc12
InChIInChI=1S/C21H23NO5S/c1-4-25-20(23)19-13(2)26-17-6-5-15(11-16(17)19)27-21(7-9-24-10-8-21)18-12-22-14(3)28-18/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeyUZNHVMSQZMQQQP-UHFFFAOYSA-N
XLogP4.77
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-methyl-5-[4-(2-methyl-1,3-thiazol-5-yl)oxan-4-yl]oxy-1-benzofuran-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[(2,2-difluorocyclopropyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 170347607
ethyl 5-(2-amino-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 651493
ethyl 2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carboxylate
CID 170347431
ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 170599419
ethane;ethyl 5-(cyclobutylmethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 170599447
ethyl 2-methyl-5-[(2-methylpyrazol-3-yl)methoxy]-1-benzofuran-3-carboxylate
CID 163380072
ethyl 5-[(2-chloro-3-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 163380731
N-(4-carbamoyloxan-4-yl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380093
ethyl 5-[(1R)-2-ethoxy-2-oxo-1-phenylethoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 1325291
ethyl 5-[(3-chlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 702026
N-[(4S)-4-hydroxyoxolan-3-yl]-2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380475
ethane;ethyl 5-(5-cyclopropylpyrazin-2-yl)-2-methyl-1-benzofuran-3-carboxylate
CID 177038723

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-[4-(2-methyl-1,3-thiazol-5-yl)oxan-4-yl]oxy-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-[4-(2-methyl-1,3-thiazol-5-yl)oxan-4-yl]oxy-1-benzofuran-3-carboxylate (CID 178077269) is ethyl 2-methyl-5-[4-(2-methyl-1,3-thiazol-5-yl)oxan-4-yl]oxy-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-[4-(2-methyl-1,3-thiazol-5-yl)oxan-4-yl]oxy-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-[4-(2-methyl-1,3-thiazol-5-yl)oxan-4-yl]oxy-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2ccc(OC3(c4cnc(C)s4)CCOCC3)cc12.
What is the InChIKey of ethyl 2-methyl-5-[4-(2-methyl-1,3-thiazol-5-yl)oxan-4-yl]oxy-1-benzofuran-3-carboxylate?
The InChIKey is UZNHVMSQZMQQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-4-25-20(23)19-13(2)26-17-6-5-15(11-16(17)19)27-21(7-9-24-10-8-21)18-12-22-14(3)28-18/h5-6,11-12H,4,7-10H2,1-3H3.
What are the key properties of ethyl 2-methyl-5-[4-(2-methyl-1,3-thiazol-5-yl)oxan-4-yl]oxy-1-benzofuran-3-carboxylate?
ethyl 2-methyl-5-[4-(2-methyl-1,3-thiazol-5-yl)oxan-4-yl]oxy-1-benzofuran-3-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-[4-(2-methyl-1,3-thiazol-5-yl)oxan-4-yl]oxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 178077269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).