ethyl 4-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-1,3-thiazole-2-carboxylate

C18H20N2O3S — CID 51964388

IUPACethyl 4-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(CN(C)[C@@H](C)c2cc3ccccc3o2)cs1
InChIInChI=1S/C18H20N2O3S/c1-4-22-18(21)17-19-14(11-24-17)10-20(3)12(2)16-9-13-7-5-6-8-15(13)23-16/h5-9,11-12H,4,10H2,1-3H3/t12-/m0/s1
InChIKeyGLRFCXYLSGSVDA-LBPRGKRZSA-N
MW344.44 g/mol
LogP4.26
Rot. Bonds6

About ethyl 4-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-1,3-thiazole-2-carboxylate

ethyl 4-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-1,3-thiazole-2-carboxylate (PubChem CID 51964388) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is ethyl 4-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-1,3-thiazole-2-carboxylate
PubChem CID51964388
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Nameethyl 4-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(CN(C)[C@@H](C)c2cc3ccccc3o2)cs1
InChIInChI=1S/C18H20N2O3S/c1-4-22-18(21)17-19-14(11-24-17)10-20(3)12(2)16-9-13-7-5-6-8-15(13)23-16/h5-9,11-12H,4,10H2,1-3H3/t12-/m0/s1
InChIKeyGLRFCXYLSGSVDA-LBPRGKRZSA-N
XLogP4.26
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-1,3-thiazole-2-carboxylate (CID 51964388) is ethyl 4-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(CN(C)[C@@H](C)c2cc3ccccc3o2)cs1.
What is the InChIKey of ethyl 4-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-1,3-thiazole-2-carboxylate?
The InChIKey is GLRFCXYLSGSVDA-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-4-22-18(21)17-19-14(11-24-17)10-20(3)12(2)16-9-13-7-5-6-8-15(13)23-16/h5-9,11-12H,4,10H2,1-3H3/t12-/m0/s1.
What are the key properties of ethyl 4-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-1,3-thiazole-2-carboxylate has a molecular weight of 344.44 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 51964388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).