ethyl 2-(N-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]-4-fluoroanilino)acetate

C18H17FN4O3S — CID 97029137

IUPACethyl 2-(N-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]-4-fluoroanilino)acetate
SMILESCCOC(=O)CN(CC(=O)Nc1cccc2nsnc12)c1ccc(F)cc1
InChIInChI=1S/C18H17FN4O3S/c1-2-26-17(25)11-23(13-8-6-12(19)7-9-13)10-16(24)20-14-4-3-5-15-18(14)22-27-21-15/h3-9H,2,10-11H2,1H3,(H,20,24)
InChIKeyZZVFKVNHJNZICB-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.84
Rot. Bonds7

About ethyl 2-(N-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]-4-fluoroanilino)acetate

ethyl 2-(N-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]-4-fluoroanilino)acetate (PubChem CID 97029137) has the molecular formula C18H17FN4O3S and a molecular weight of 388.42 g/mol. Its IUPAC name is ethyl 2-(N-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]-4-fluoroanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]-4-fluoroanilino)acetate
PubChem CID97029137
Molecular FormulaC18H17FN4O3S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC Nameethyl 2-(N-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]-4-fluoroanilino)acetate
SMILESCCOC(=O)CN(CC(=O)Nc1cccc2nsnc12)c1ccc(F)cc1
InChIInChI=1S/C18H17FN4O3S/c1-2-26-17(25)11-23(13-8-6-12(19)7-9-13)10-16(24)20-14-4-3-5-15-18(14)22-27-21-15/h3-9H,2,10-11H2,1H3,(H,20,24)
InChIKeyZZVFKVNHJNZICB-UHFFFAOYSA-N
XLogP2.84
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-aminoethyl(methyl)amino]-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 55103464
2-amino-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 110470032
N-(2,1,3-benzothiadiazol-4-yl)-2-[(4-bromophenyl)methyl-methylamino]acetamide
CID 31374291
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-ethoxybenzoate
CID 7758270
1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-fluorophenyl)methylideneamino]urea
CID 76853682
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 16523535
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7696387
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-ethylbenzoate
CID 7775691
cis-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 7778043
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 16525242
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-phenylacetate
CID 7874873
ethyl 1-[2-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 46611337

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]-4-fluoroanilino)acetate?
The IUPAC name of ethyl 2-(N-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]-4-fluoroanilino)acetate (CID 97029137) is ethyl 2-(N-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]-4-fluoroanilino)acetate.
What is the SMILES notation for ethyl 2-(N-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]-4-fluoroanilino)acetate?
The canonical SMILES for ethyl 2-(N-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]-4-fluoroanilino)acetate is CCOC(=O)CN(CC(=O)Nc1cccc2nsnc12)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(N-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]-4-fluoroanilino)acetate?
The InChIKey is ZZVFKVNHJNZICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S/c1-2-26-17(25)11-23(13-8-6-12(19)7-9-13)10-16(24)20-14-4-3-5-15-18(14)22-27-21-15/h3-9H,2,10-11H2,1H3,(H,20,24).
What are the key properties of ethyl 2-(N-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]-4-fluoroanilino)acetate?
ethyl 2-(N-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]-4-fluoroanilino)acetate has a molecular weight of 388.42 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]-4-fluoroanilino)acetate is sourced from PubChem (CID 97029137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).