ethyl (2E)-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)-3-oxobutanoate

C21H19NO3S — CID 18529632

IUPACethyl (2E)-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)-3-oxobutanoate
SMILESCCOC(=O)/C(C(C)=O)=C1/SC=C(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C21H19NO3S/c1-3-25-21(24)19(15(2)23)20-22(17-12-8-5-9-13-17)18(14-26-20)16-10-6-4-7-11-16/h4-14H,3H2,1-2H3/b20-19+
InChIKeyDTNCHHVUIWDLCJ-FMQUCBEESA-N
MW365.45 g/mol
LogP4.60
Rot. Bonds5

About ethyl (2E)-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)-3-oxobutanoate

ethyl (2E)-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)-3-oxobutanoate (PubChem CID 18529632) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is ethyl (2E)-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)-3-oxobutanoate
PubChem CID18529632
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Nameethyl (2E)-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)-3-oxobutanoate
SMILESCCOC(=O)/C(C(C)=O)=C1/SC=C(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C21H19NO3S/c1-3-25-21(24)19(15(2)23)20-22(17-12-8-5-9-13-17)18(14-26-20)16-10-6-4-7-11-16/h4-14H,3H2,1-2H3/b20-19+
InChIKeyDTNCHHVUIWDLCJ-FMQUCBEESA-N
XLogP4.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)pentane-2,4-dione
CID 13027299
ethyl 4-[[2-cyano-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)acetyl]amino]benzoate
CID 155490766
ethyl (2E)-2-[4-amino-5-cyano-3-(4-methylphenyl)-6-phenyl-1,3-thiazepin-2-ylidene]-2-cyanoacetate
CID 18531239
ethyl 3-hydroxy-2-phenylbut-2-enoate
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diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 5254678
ethyl (E)-2-fluoro-3-phenylbut-2-enoate
CID 12705934
ethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate
CID 124860982
ethyl acetate;1-methyl-4-phenylbenzene
CID 54016895
ethyl (Z)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-iodoprop-2-enoate
CID 101469468
ethyl 3-oxo-2-phenyliminobutanoate
CID 12761518
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
diethyl 1-(4-phenylphenyl)pyrrole-2,5-dicarboxylate
CID 10784928

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)-3-oxobutanoate?
The IUPAC name of ethyl (2E)-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)-3-oxobutanoate (CID 18529632) is ethyl (2E)-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)-3-oxobutanoate.
What is the SMILES notation for ethyl (2E)-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)-3-oxobutanoate?
The canonical SMILES for ethyl (2E)-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)-3-oxobutanoate is CCOC(=O)/C(C(C)=O)=C1/SC=C(c2ccccc2)N1c1ccccc1.
What is the InChIKey of ethyl (2E)-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)-3-oxobutanoate?
The InChIKey is DTNCHHVUIWDLCJ-FMQUCBEESA-N. The full InChI is InChI=1S/C21H19NO3S/c1-3-25-21(24)19(15(2)23)20-22(17-12-8-5-9-13-17)18(14-26-20)16-10-6-4-7-11-16/h4-14H,3H2,1-2H3/b20-19+.
What are the key properties of ethyl (2E)-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)-3-oxobutanoate?
ethyl (2E)-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)-3-oxobutanoate has a molecular weight of 365.45 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)-3-oxobutanoate is sourced from PubChem (CID 18529632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).