ethyl 2-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C21H20N2O4S — CID 51484700

IUPACethyl 2-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccccc2)C(=O)/C=C/c2ccco2)nc1C
InChIInChI=1S/C21H20N2O4S/c1-3-26-20(25)19-15(2)22-21(28-19)23(14-16-8-5-4-6-9-16)18(24)12-11-17-10-7-13-27-17/h4-13H,3,14H2,1-2H3/b12-11+
InChIKeyVGFXCXKQRUMYAY-VAWYXSNFSA-N
MW396.47 g/mol
LogP4.47
Rot. Bonds7

About ethyl 2-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 51484700) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is ethyl 2-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID51484700
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Nameethyl 2-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccccc2)C(=O)/C=C/c2ccco2)nc1C
InChIInChI=1S/C21H20N2O4S/c1-3-26-20(25)19-15(2)22-21(28-19)23(14-16-8-5-4-6-9-16)18(24)12-11-17-10-7-13-27-17/h4-13H,3,14H2,1-2H3/b12-11+
InChIKeyVGFXCXKQRUMYAY-VAWYXSNFSA-N
XLogP4.47
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.47
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 2-[benzyl-[(E)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 49321309
ethyl 2-[benzyl-[2-[furan-2-carbonyl(methyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55544006
ethyl 2-[benzyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 39963842
ethyl 2-[benzyl-[5-(furan-2-carbonylamino)thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55510366
ethyl 2-[benzyl-[2-(trifluoromethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55668327
ethyl 2-[benzyl-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 31168714
ethyl 2-[benzyl-[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 31168711
ethyl 2-[benzyl(2-phenylsulfanylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478595
ethyl 2-[benzyl-[3-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55493868
ethyl 2-[benzyl-(5-methylpyrazine-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 51484701
ethyl 2-[benzyl-[2-(2,6-difluorobenzoyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16523299
ethyl 2-[benzyl-[2-(2-phenoxyethoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55758558

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 51484700) is ethyl 2-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)/C=C/c2ccco2)nc1C.
What is the InChIKey of ethyl 2-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is VGFXCXKQRUMYAY-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-3-26-20(25)19-15(2)22-21(28-19)23(14-16-8-5-4-6-9-16)18(24)12-11-17-10-7-13-27-17/h4-13H,3,14H2,1-2H3/b12-11+.
What are the key properties of ethyl 2-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 51484700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).