[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate

C20H18N2O6S — CID 7805139

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
SMILESCCOC(=O)NC(=O)COC(=O)c1ccccc1CSc1nc2ccccc2o1
InChIInChI=1S/C20H18N2O6S/c1-2-26-19(25)22-17(23)11-27-18(24)14-8-4-3-7-13(14)12-29-20-21-15-9-5-6-10-16(15)28-20/h3-10H,2,11-12H2,1H3,(H,22,23,25)
InChIKeyWVECRQFPLHJRCF-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.55
Rot. Bonds7

About [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate

[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate (PubChem CID 7805139) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
PubChem CID7805139
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
SMILESCCOC(=O)NC(=O)COC(=O)c1ccccc1CSc1nc2ccccc2o1
InChIInChI=1S/C20H18N2O6S/c1-2-26-19(25)22-17(23)11-27-18(24)14-8-4-3-7-13(14)12-29-20-21-15-9-5-6-10-16(15)28-20/h3-10H,2,11-12H2,1H3,(H,22,23,25)
InChIKeyWVECRQFPLHJRCF-UHFFFAOYSA-N
XLogP3.55
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate with MolForge

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 41122351
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 8980751
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 31722241
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-ethyl-N-methylbenzamide
CID 134005631
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide
CID 78776162
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 7805138
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-ethoxyphenyl)benzamide
CID 26736306
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 7805149
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyethyl)benzamide
CID 7999021
N'-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-methylpyrrole-2-carbohydrazide
CID 39968086
(5-chlorothiadiazol-4-yl)methyl 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 55422625
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658568

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate (CID 7805139) is [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate is CCOC(=O)NC(=O)COC(=O)c1ccccc1CSc1nc2ccccc2o1.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is WVECRQFPLHJRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-2-26-19(25)22-17(23)11-27-18(24)14-8-4-3-7-13(14)12-29-20-21-15-9-5-6-10-16(15)28-20/h3-10H,2,11-12H2,1H3,(H,22,23,25).
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate?
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 414.44 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 7805139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).