ethyl 3-(4-ethylphenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate

C19H20F3NO4S — CID 634451

IUPACethyl 3-(4-ethylphenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(CC)cc2)C(=C(C(=O)OC)C(F)(F)F)S1
InChIInChI=1S/C19H20F3NO4S/c1-5-12-7-9-13(10-8-12)23-11(3)15(18(25)27-6-2)28-16(23)14(17(24)26-4)19(20,21)22/h7-10H,5-6H2,1-4H3
InChIKeyZNMFMQSPZJFXRT-UHFFFAOYSA-N
MW415.43 g/mol
LogP4.54
Rot. Bonds5

About ethyl 3-(4-ethylphenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate

ethyl 3-(4-ethylphenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate (PubChem CID 634451) has the molecular formula C19H20F3NO4S and a molecular weight of 415.43 g/mol. Its IUPAC name is ethyl 3-(4-ethylphenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-ethylphenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate
PubChem CID634451
Molecular FormulaC19H20F3NO4S
Molecular Weight415.43 g/mol
Exact Mass415.11
IUPAC Nameethyl 3-(4-ethylphenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(CC)cc2)C(=C(C(=O)OC)C(F)(F)F)S1
InChIInChI=1S/C19H20F3NO4S/c1-5-12-7-9-13(10-8-12)23-11(3)15(18(25)27-6-2)28-16(23)14(17(24)26-4)19(20,21)22/h7-10H,5-6H2,1-4H3
InChIKeyZNMFMQSPZJFXRT-UHFFFAOYSA-N
XLogP4.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-(methylsulfanyl)-2-thioxo-3-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazole-5-carboxylate
CID 1486797
Ethyl 3-(4-methylphenyl)-4-(methylsulfanyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate
CID 1488613
Ethyl 3-[4-(dimethylamino)phenyl]-2-(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)prop-2-enoate
CID 384399
ethyl (E)-3-[4-(dimethylamino)phenyl]-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)prop-2-enoate
CID 5468675
ethyl (Z)-3-phenyl-3-[4-(trifluoromethyl)anilino]prop-2-enoate
CID 139253528
Ethyl 3-(4-fluorophenyl)-4-methyl-2-(2,2,2-trifluoro-1-methoxycarbonylethylidene)-2,3-dihydrothiazole-5-carboxylate
CID 565839
methyl (2Z)-3-(benzylsulfanyl)-3-[(4-methylphenyl)amino]-2-(trifluoromethyl)prop-2-enoate
CID 6515606
ethyl (E)-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate
CID 11300263
ethyl (Z)-2-methyl-3-[4-(trifluoromethyl)anilino]but-2-enoate
CID 44603968
Ethyl 4-methyl-3-phenyl-2-(2,2,2-trifluoro-1-methoxy-carbonylethylidene)-2,3-dihydrothiazole-5-carboxylate
CID 129728969
methyl (Z)-3-benzylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate
CID 134920770
ethyl (E)-4,4,4-trifluoro-3-(4-propan-2-ylanilino)but-2-enoate
CID 166436989

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-ethylphenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-ethylphenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate (CID 634451) is ethyl 3-(4-ethylphenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-ethylphenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-ethylphenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate is CCOC(=O)C1=C(C)N(c2ccc(CC)cc2)C(=C(C(=O)OC)C(F)(F)F)S1.
What is the InChIKey of ethyl 3-(4-ethylphenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate?
The InChIKey is ZNMFMQSPZJFXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO4S/c1-5-12-7-9-13(10-8-12)23-11(3)15(18(25)27-6-2)28-16(23)14(17(24)26-4)19(20,21)22/h7-10H,5-6H2,1-4H3.
What are the key properties of ethyl 3-(4-ethylphenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate?
ethyl 3-(4-ethylphenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate has a molecular weight of 415.43 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-ethylphenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 634451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).