[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate

C18H12ClN3O5 — CID 7401217

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C18H12ClN3O5/c19-12-6-5-11(8-20)13(7-12)21-16(23)10-26-17(24)9-22-14-3-1-2-4-15(14)27-18(22)25/h1-7H,9-10H2,(H,21,23)
InChIKeyPHSMCPOVUZLINT-UHFFFAOYSA-N
MW385.76 g/mol
LogP2.30
Rot. Bonds5

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate (PubChem CID 7401217) has the molecular formula C18H12ClN3O5 and a molecular weight of 385.76 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
PubChem CID7401217
Molecular FormulaC18H12ClN3O5
Molecular Weight385.76 g/mol
Exact Mass385.05
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C18H12ClN3O5/c19-12-6-5-11(8-20)13(7-12)21-16(23)10-26-17(24)9-22-14-3-1-2-4-15(14)27-18(22)25/h1-7H,9-10H2,(H,21,23)
InChIKeyPHSMCPOVUZLINT-UHFFFAOYSA-N
XLogP2.30
TPSA114.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.76
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7400342
methyl 4-methyl-3-[[2-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]oxyacetyl]amino]benzoate
CID 7400488
[2-(3-chloroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8725899
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2476379
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401470
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
[2-[[(4-chlorophenyl)-phenylmethyl]amino]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 43026362
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401180
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate
CID 4801753
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401502
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401505
[2-(4-tert-butylanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401195

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate (CID 7401217) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate is N#Cc1ccc(Cl)cc1NC(=O)COC(=O)Cn1c(=O)oc2ccccc21.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The InChIKey is PHSMCPOVUZLINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O5/c19-12-6-5-11(8-20)13(7-12)21-16(23)10-26-17(24)9-22-14-3-1-2-4-15(14)27-18(22)25/h1-7H,9-10H2,(H,21,23).
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate has a molecular weight of 385.76 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate is sourced from PubChem (CID 7401217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).