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

C22H24N2O4S — CID 19260617

IUPACethyl 1-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2=NC(=O)/C(=C/C3=Cc4ccccc4OC3C)S2)CC1
InChIInChI=1S/C22H24N2O4S/c1-3-27-21(26)15-8-10-24(11-9-15)22-23-20(25)19(29-22)13-17-12-16-6-4-5-7-18(16)28-14(17)2/h4-7,12-15H,3,8-11H2,1-2H3/b19-13-
InChIKeyAIYYISNTXBKWIR-UYRXBGFRSA-N
MW412.51 g/mol
LogP3.64
Rot. Bonds3

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

ethyl 1-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate (PubChem CID 19260617) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is ethyl 1-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate
PubChem CID19260617
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Nameethyl 1-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2=NC(=O)/C(=C/C3=Cc4ccccc4OC3C)S2)CC1
InChIInChI=1S/C22H24N2O4S/c1-3-27-21(26)15-8-10-24(11-9-15)22-23-20(25)19(29-22)13-17-12-16-6-4-5-7-18(16)28-14(17)2/h4-7,12-15H,3,8-11H2,1-2H3/b19-13-
InChIKeyAIYYISNTXBKWIR-UYRXBGFRSA-N
XLogP3.64
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.64
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate (CID 19260617) is ethyl 1-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C2=NC(=O)/C(=C/C3=Cc4ccccc4OC3C)S2)CC1.
What is the InChIKey of ethyl 1-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate?
The InChIKey is AIYYISNTXBKWIR-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-3-27-21(26)15-8-10-24(11-9-15)22-23-20(25)19(29-22)13-17-12-16-6-4-5-7-18(16)28-14(17)2/h4-7,12-15H,3,8-11H2,1-2H3/b19-13-.
What are the key properties of ethyl 1-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate?
ethyl 1-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 3.64, 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-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 19260617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).