[2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate

C25H21N3O5S — CID 41122351

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2ccccc2CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C25H21N3O5S/c1-16(29)26-18-10-12-19(13-11-18)27-23(30)14-32-24(31)20-7-3-2-6-17(20)15-34-25-28-21-8-4-5-9-22(21)33-25/h2-13H,14-15H2,1H3,(H,26,29)(H,27,30)
InChIKeyYZPDGYWIGIXQPW-UHFFFAOYSA-N
MW475.53 g/mol
LogP4.87
Rot. Bonds8

About [2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate

[2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate (PubChem CID 41122351) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
PubChem CID41122351
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2ccccc2CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C25H21N3O5S/c1-16(29)26-18-10-12-19(13-11-18)27-23(30)14-32-24(31)20-7-3-2-6-17(20)15-34-25-28-21-8-4-5-9-22(21)33-25/h2-13H,14-15H2,1H3,(H,26,29)(H,27,30)
InChIKeyYZPDGYWIGIXQPW-UHFFFAOYSA-N
XLogP4.87
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 7805139
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 8980751
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluorophenyl)benzamide
CID 26915518
N-(5-acetamido-2-fluorophenyl)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide
CID 55551532
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 7805138
[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
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 7805149
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide
CID 78776162
methyl 2-[[4-[[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]amino]benzoyl]amino]acetate
CID 46552556
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyethyl)benzamide
CID 7999021
(5-chlorothiadiazol-4-yl)methyl 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 55422625

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate (CID 41122351) is [2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate is CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccccc2CSc2nc3ccccc3o2)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is YZPDGYWIGIXQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S/c1-16(29)26-18-10-12-19(13-11-18)27-23(30)14-32-24(31)20-7-3-2-6-17(20)15-34-25-28-21-8-4-5-9-22(21)33-25/h2-13H,14-15H2,1H3,(H,26,29)(H,27,30).
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate?
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 475.53 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 41122351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).