[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate

C16H12ClN3O4S — CID 7750717

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc(Cl)cc1)Nc1cccc2nsnc12
InChIInChI=1S/C16H12ClN3O4S/c17-10-4-6-11(7-5-10)23-9-15(22)24-8-14(21)18-12-2-1-3-13-16(12)20-25-19-13/h1-7H,8-9H2,(H,18,21)
InChIKeyAPUAYRJJPAZKPL-UHFFFAOYSA-N
MW377.81 g/mol
LogP2.91
Rot. Bonds6

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate (PubChem CID 7750717) has the molecular formula C16H12ClN3O4S and a molecular weight of 377.81 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
PubChem CID7750717
Molecular FormulaC16H12ClN3O4S
Molecular Weight377.81 g/mol
Exact Mass377.02
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc(Cl)cc1)Nc1cccc2nsnc12
InChIInChI=1S/C16H12ClN3O4S/c17-10-4-6-11(7-5-10)23-9-15(22)24-8-14(21)18-12-2-1-3-13-16(12)20-25-19-13/h1-7H,8-9H2,(H,18,21)
InChIKeyAPUAYRJJPAZKPL-UHFFFAOYSA-N
XLogP2.91
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.81
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846830
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 16512082
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 16539764
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 7843294
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 16525238
2-(4-aminophenoxy)-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 61027525
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 4845389
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-phenylacetate
CID 7874873
N-(2,1,3-benzothiadiazol-4-yl)-2-(2,5-dichlorophenoxy)acetamide
CID 4857109
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 7811769
N-(2,1,3-benzothiadiazol-4-yl)-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 7670832
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227914

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate?
The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate (CID 7750717) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate is O=C(COC(=O)COc1ccc(Cl)cc1)Nc1cccc2nsnc12.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate?
The InChIKey is APUAYRJJPAZKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O4S/c17-10-4-6-11(7-5-10)23-9-15(22)24-8-14(21)18-12-2-1-3-13-16(12)20-25-19-13/h1-7H,8-9H2,(H,18,21).
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate has a molecular weight of 377.81 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate is sourced from PubChem (CID 7750717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).