ethyl (E)-2-ethyl-4-[3-fluoro-2-[(E)-3-oxoprop-1-enyl]azetidin-1-yl]-3-[[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]amino]but-2-enoate

C21H28FN3O3S — CID 142350484

IUPACethyl (E)-2-ethyl-4-[3-fluoro-2-[(E)-3-oxoprop-1-enyl]azetidin-1-yl]-3-[[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]amino]but-2-enoate
SMILESCC/C=C(/N/C(CN1CC(F)C1/C=C/C=O)=C(\CC)C(=O)OCC)c1nccs1
InChIInChI=1S/C21H28FN3O3S/c1-4-8-17(20-23-10-12-29-20)24-18(15(5-2)21(27)28-6-3)14-25-13-16(22)19(25)9-7-11-26/h7-12,16,19,24H,4-6,13-14H2,1-3H3/b9-7+,17-8+,18-15+
InChIKeyVFJHMNFDSPQSOL-LMZHXLMXSA-N
MW421.54 g/mol
LogP3.49
Rot. Bonds11

About ethyl (E)-2-ethyl-4-[3-fluoro-2-[(E)-3-oxoprop-1-enyl]azetidin-1-yl]-3-[[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]amino]but-2-enoate

ethyl (E)-2-ethyl-4-[3-fluoro-2-[(E)-3-oxoprop-1-enyl]azetidin-1-yl]-3-[[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]amino]but-2-enoate (PubChem CID 142350484) has the molecular formula C21H28FN3O3S and a molecular weight of 421.54 g/mol. Its IUPAC name is ethyl (E)-2-ethyl-4-[3-fluoro-2-[(E)-3-oxoprop-1-enyl]azetidin-1-yl]-3-[[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-ethyl-4-[3-fluoro-2-[(E)-3-oxoprop-1-enyl]azetidin-1-yl]-3-[[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]amino]but-2-enoate
PubChem CID142350484
Molecular FormulaC21H28FN3O3S
Molecular Weight421.54 g/mol
Exact Mass421.18
IUPAC Nameethyl (E)-2-ethyl-4-[3-fluoro-2-[(E)-3-oxoprop-1-enyl]azetidin-1-yl]-3-[[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]amino]but-2-enoate
SMILESCC/C=C(/N/C(CN1CC(F)C1/C=C/C=O)=C(\CC)C(=O)OCC)c1nccs1
InChIInChI=1S/C21H28FN3O3S/c1-4-8-17(20-23-10-12-29-20)24-18(15(5-2)21(27)28-6-3)14-25-13-16(22)19(25)9-7-11-26/h7-12,16,19,24H,4-6,13-14H2,1-3H3/b9-7+,17-8+,18-15+
InChIKeyVFJHMNFDSPQSOL-LMZHXLMXSA-N
XLogP3.49
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E)-2-ethyl-4-[3-fluoro-2-[(E)-3-oxoprop-1-enyl]azetidin-1-yl]-3-[[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]amino]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4S)-6-[[3-fluoro-3-(2-oxoethyl)azetidin-1-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350498
ethyl (2E)-2-[4-(oxetan-3-yl)-1-[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]piperazin-2-ylidene]butanoate
CID 135159761
Methyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 154953865
Ethyl 2-[[3-[[(2,2-dimethyl-3-oxopropyl)-methylamino]methyl]-4-methanethioylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 155421090
Methyl 2-[[3-[[(2,2-dimethyl-3-oxopropyl)-methanethioylamino]methyl]-4-methylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 155421094
Ethyl 2-[[3-[[(1-formylcyclopropyl)methyl-methylamino]methyl]-4-methanethioylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 155421095
Ethyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 155421110
methyl (Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)ethylamino]but-2-enoate
CID 103253569
methyl (Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoate
CID 113794503

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-ethyl-4-[3-fluoro-2-[(E)-3-oxoprop-1-enyl]azetidin-1-yl]-3-[[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-2-ethyl-4-[3-fluoro-2-[(E)-3-oxoprop-1-enyl]azetidin-1-yl]-3-[[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]amino]but-2-enoate (CID 142350484) is ethyl (E)-2-ethyl-4-[3-fluoro-2-[(E)-3-oxoprop-1-enyl]azetidin-1-yl]-3-[[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-2-ethyl-4-[3-fluoro-2-[(E)-3-oxoprop-1-enyl]azetidin-1-yl]-3-[[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-2-ethyl-4-[3-fluoro-2-[(E)-3-oxoprop-1-enyl]azetidin-1-yl]-3-[[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]amino]but-2-enoate is CC/C=C(/N/C(CN1CC(F)C1/C=C/C=O)=C(\CC)C(=O)OCC)c1nccs1.
What is the InChIKey of ethyl (E)-2-ethyl-4-[3-fluoro-2-[(E)-3-oxoprop-1-enyl]azetidin-1-yl]-3-[[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]amino]but-2-enoate?
The InChIKey is VFJHMNFDSPQSOL-LMZHXLMXSA-N. The full InChI is InChI=1S/C21H28FN3O3S/c1-4-8-17(20-23-10-12-29-20)24-18(15(5-2)21(27)28-6-3)14-25-13-16(22)19(25)9-7-11-26/h7-12,16,19,24H,4-6,13-14H2,1-3H3/b9-7+,17-8+,18-15+.
What are the key properties of ethyl (E)-2-ethyl-4-[3-fluoro-2-[(E)-3-oxoprop-1-enyl]azetidin-1-yl]-3-[[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]amino]but-2-enoate?
ethyl (E)-2-ethyl-4-[3-fluoro-2-[(E)-3-oxoprop-1-enyl]azetidin-1-yl]-3-[[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]amino]but-2-enoate has a molecular weight of 421.54 g/mol, XLogP of 3.49, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-ethyl-4-[3-fluoro-2-[(E)-3-oxoprop-1-enyl]azetidin-1-yl]-3-[[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]amino]but-2-enoate is sourced from PubChem (CID 142350484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).