ethyl 2-[3-(4-methoxyphenyl)sulfonylpropanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate

C22H22N2O6S2 — CID 41323784

IUPACethyl 2-[3-(4-methoxyphenyl)sulfonylpropanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCS(=O)(=O)c2ccc(OC)cc2)nc1-c1ccccc1
InChIInChI=1S/C22H22N2O6S2/c1-3-30-21(26)20-19(15-7-5-4-6-8-15)24-22(31-20)23-18(25)13-14-32(27,28)17-11-9-16(29-2)10-12-17/h4-12H,3,13-14H2,1-2H3,(H,23,24,25)
InChIKeyGFOCDKWKESWIHC-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.80
Rot. Bonds9

About ethyl 2-[3-(4-methoxyphenyl)sulfonylpropanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-[3-(4-methoxyphenyl)sulfonylpropanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 41323784) has the molecular formula C22H22N2O6S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is ethyl 2-[3-(4-methoxyphenyl)sulfonylpropanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-methoxyphenyl)sulfonylpropanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID41323784
Molecular FormulaC22H22N2O6S2
Molecular Weight474.56 g/mol
Exact Mass474.09
IUPAC Nameethyl 2-[3-(4-methoxyphenyl)sulfonylpropanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCS(=O)(=O)c2ccc(OC)cc2)nc1-c1ccccc1
InChIInChI=1S/C22H22N2O6S2/c1-3-30-21(26)20-19(15-7-5-4-6-8-15)24-22(31-20)23-18(25)13-14-32(27,28)17-11-9-16(29-2)10-12-17/h4-12H,3,13-14H2,1-2H3,(H,23,24,25)
InChIKeyGFOCDKWKESWIHC-UHFFFAOYSA-N
XLogP3.80
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 752797
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide
CID 16831339
ethyl 2-[[2-(methylamino)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 120703572
ethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566727
ethyl 2-[[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16827626
ethyl 2-[3-(2,3-dimethoxyphenyl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 18275825
ethyl 2-[[2-(4-methylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566775
ethyl 2-[(2-cyanoacetyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110444905
ethyl 2-[(2-ethylsulfonylbenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 41028409
ethyl 2-[[2-(4-methoxy-3-methylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16848085
ethyl 2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16575050
ethyl 2-[[2-(4-fluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 7597186

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-methoxyphenyl)sulfonylpropanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-(4-methoxyphenyl)sulfonylpropanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate (CID 41323784) is ethyl 2-[3-(4-methoxyphenyl)sulfonylpropanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-methoxyphenyl)sulfonylpropanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-methoxyphenyl)sulfonylpropanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CCS(=O)(=O)c2ccc(OC)cc2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[3-(4-methoxyphenyl)sulfonylpropanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is GFOCDKWKESWIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S2/c1-3-30-21(26)20-19(15-7-5-4-6-8-15)24-22(31-20)23-18(25)13-14-32(27,28)17-11-9-16(29-2)10-12-17/h4-12H,3,13-14H2,1-2H3,(H,23,24,25).
What are the key properties of ethyl 2-[3-(4-methoxyphenyl)sulfonylpropanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-[3-(4-methoxyphenyl)sulfonylpropanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 474.56 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-methoxyphenyl)sulfonylpropanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 41323784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).