ethyl 2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate

C22H19N3O5S — CID 16566781

IUPACethyl 2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCn2c(=O)oc3ccccc32)nc1-c1ccccc1
InChIInChI=1S/C22H19N3O5S/c1-2-29-20(27)19-18(14-8-4-3-5-9-14)24-21(31-19)23-17(26)12-13-25-15-10-6-7-11-16(15)30-22(25)28/h3-11H,2,12-13H2,1H3,(H,23,24,26)
InChIKeyCBUOHGRWEGIIBI-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.92
Rot. Bonds7

About ethyl 2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 16566781) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is ethyl 2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID16566781
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Nameethyl 2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCn2c(=O)oc3ccccc32)nc1-c1ccccc1
InChIInChI=1S/C22H19N3O5S/c1-2-29-20(27)19-18(14-8-4-3-5-9-14)24-21(31-19)23-17(26)12-13-25-15-10-6-7-11-16(15)30-22(25)28/h3-11H,2,12-13H2,1H3,(H,23,24,26)
InChIKeyCBUOHGRWEGIIBI-UHFFFAOYSA-N
XLogP3.92
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.92
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
ethyl 2-[(2-cyanoacetyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110444905
ethyl 2-[[2-(methylamino)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 120703572
ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 7546098
ethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566727
ethyl 2-[[2-(4-methylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566775
ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566717
ethyl 2-[[2-(4-fluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 7597186
ethyl 2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16575050
ethyl 2-[3-(2,3-dimethoxyphenyl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 18275825
methyl 4,5-dimethyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiophene-3-carboxylate
CID 16561123
ethyl 2-[3-(4-methoxyphenyl)sulfonylpropanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 41323784

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate (CID 16566781) is ethyl 2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CCn2c(=O)oc3ccccc32)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is CBUOHGRWEGIIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-2-29-20(27)19-18(14-8-4-3-5-9-14)24-21(31-19)23-17(26)12-13-25-15-10-6-7-11-16(15)30-22(25)28/h3-11H,2,12-13H2,1H3,(H,23,24,26).
What are the key properties of ethyl 2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 437.48 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 16566781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).