ethyl 1-[(5Z)-5-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate

C21H24N2O4S — CID 2031948

IUPACethyl 1-[(5Z)-5-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2=NC(=O)/C(=C/c3ccc4c(c3)C[C@@H](C)O4)S2)CC1
InChIInChI=1S/C21H24N2O4S/c1-3-26-20(25)15-6-8-23(9-7-15)21-22-19(24)18(28-21)12-14-4-5-17-16(11-14)10-13(2)27-17/h4-5,11-13,15H,3,6-10H2,1-2H3/b18-12-/t13-/m1/s1
InChIKeyAZYQFHLTHQIGLV-FDIDITGRSA-N
MW400.50 g/mol
LogP3.26
Rot. Bonds3

About ethyl 1-[(5Z)-5-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate

ethyl 1-[(5Z)-5-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate (PubChem CID 2031948) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is ethyl 1-[(5Z)-5-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5Z)-5-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate
PubChem CID2031948
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Nameethyl 1-[(5Z)-5-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2=NC(=O)/C(=C/c3ccc4c(c3)C[C@@H](C)O4)S2)CC1
InChIInChI=1S/C21H24N2O4S/c1-3-26-20(25)15-6-8-23(9-7-15)21-22-19(24)18(28-21)12-14-4-5-17-16(11-14)10-13(2)27-17/h4-5,11-13,15H,3,6-10H2,1-2H3/b18-12-/t13-/m1/s1
InChIKeyAZYQFHLTHQIGLV-FDIDITGRSA-N
XLogP3.26
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 1-[(5Z)-5-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 4885817
(5Z)-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 6224306
ethyl 1-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate
CID 19260617
ethyl 1-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate
CID 5350981
ethyl 1-[5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate
CID 4893261
ethyl 1-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate
CID 5293468
(5E)-5-[(4-ethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 693883
5-[(4-methylphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 2878422
5-[(3,4-diethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 4919664
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 5294434
ethyl 1-[5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate
CID 4699756
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 917009

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5Z)-5-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(5Z)-5-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate (CID 2031948) is ethyl 1-[(5Z)-5-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5Z)-5-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(5Z)-5-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C2=NC(=O)/C(=C/c3ccc4c(c3)C[C@@H](C)O4)S2)CC1.
What is the InChIKey of ethyl 1-[(5Z)-5-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate?
The InChIKey is AZYQFHLTHQIGLV-FDIDITGRSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-3-26-20(25)15-6-8-23(9-7-15)21-22-19(24)18(28-21)12-14-4-5-17-16(11-14)10-13(2)27-17/h4-5,11-13,15H,3,6-10H2,1-2H3/b18-12-/t13-/m1/s1.
What are the key properties of ethyl 1-[(5Z)-5-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate?
ethyl 1-[(5Z)-5-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5Z)-5-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 2031948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).