2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

C23H21N3O3S2 — CID 46606686

IUPAC2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
SMILESCc1csc(=O)n1CCOC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1
InChIInChI=1S/C23H21N3O3S2/c1-17-16-31-23(28)26(17)11-12-29-21(27)10-9-19-15-25(14-18-6-3-2-4-7-18)24-22(19)20-8-5-13-30-20/h2-10,13,15-16H,11-12,14H2,1H3/b10-9+
InChIKeyAITNCVIHMWMRCO-MDZDMXLPSA-N
MW451.57 g/mol
LogP4.45
Rot. Bonds8

About 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (PubChem CID 46606686) has the molecular formula C23H21N3O3S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
PubChem CID46606686
Molecular FormulaC23H21N3O3S2
Molecular Weight451.57 g/mol
Exact Mass451.10
IUPAC Name2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
SMILESCc1csc(=O)n1CCOC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1
InChIInChI=1S/C23H21N3O3S2/c1-17-16-31-23(28)26(17)11-12-29-21(27)10-9-19-15-25(14-18-6-3-2-4-7-18)24-22(19)20-8-5-13-30-20/h2-10,13,15-16H,11-12,14H2,1H3/b10-9+
InChIKeyAITNCVIHMWMRCO-MDZDMXLPSA-N
XLogP4.45
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 42983867
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 7186623
ethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 46798575
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854297
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 55418096
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26683303
[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 75459768
N-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]acetamide
CID 9074309
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 55972978
N-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 9211955
N'-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]oxamide
CID 9120952
(2-amino-2-oxoethyl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 8979898

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (CID 46606686) is 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is Cc1csc(=O)n1CCOC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1.
What is the InChIKey of 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The InChIKey is AITNCVIHMWMRCO-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H21N3O3S2/c1-17-16-31-23(28)26(17)11-12-29-21(27)10-9-19-15-25(14-18-6-3-2-4-7-18)24-22(19)20-8-5-13-30-20/h2-10,13,15-16H,11-12,14H2,1H3/b10-9+.
What are the key properties of 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate has a molecular weight of 451.57 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 46606686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).