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

C16H13N3O3S — CID 7874873

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-phenylacetate
SMILESO=C(COC(=O)Cc1ccccc1)Nc1cccc2nsnc12
InChIInChI=1S/C16H13N3O3S/c20-14(10-22-15(21)9-11-5-2-1-3-6-11)17-12-7-4-8-13-16(12)19-23-18-13/h1-8H,9-10H2,(H,17,20)
InChIKeyRLOUNCXDXNDQAX-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.42
Rot. Bonds5

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

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-phenylacetate (PubChem CID 7874873) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-phenylacetate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-phenylacetate
PubChem CID7874873
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-phenylacetate
SMILESO=C(COC(=O)Cc1ccccc1)Nc1cccc2nsnc12
InChIInChI=1S/C16H13N3O3S/c20-14(10-22-15(21)9-11-5-2-1-3-6-11)17-12-7-4-8-13-16(12)19-23-18-13/h1-8H,9-10H2,(H,17,20)
InChIKeyRLOUNCXDXNDQAX-UHFFFAOYSA-N
XLogP2.42
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227914
[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-methoxyphenoxy)acetate
CID 7846830
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 7750717
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-benzoylbenzoate
CID 16539755
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)propanoate
CID 7909146
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871890
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-ethylbenzoate
CID 7775691
2-amino-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 110470032
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7891011
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7696387
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 16523535

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-phenylacetate?
The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-phenylacetate (CID 7874873) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-phenylacetate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-phenylacetate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-phenylacetate is O=C(COC(=O)Cc1ccccc1)Nc1cccc2nsnc12.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-phenylacetate?
The InChIKey is RLOUNCXDXNDQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c20-14(10-22-15(21)9-11-5-2-1-3-6-11)17-12-7-4-8-13-16(12)19-23-18-13/h1-8H,9-10H2,(H,17,20).
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-phenylacetate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-phenylacetate has a molecular weight of 327.37 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-phenylacetate is sourced from PubChem (CID 7874873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).