[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate

C18H16N4O5S — CID 55368689

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CCCN1C(=O)c1ccco1)Nc1cccc2nsnc12
InChIInChI=1S/C18H16N4O5S/c23-15(19-11-4-1-5-12-16(11)21-28-20-12)10-27-18(25)13-6-2-8-22(13)17(24)14-7-3-9-26-14/h1,3-5,7,9,13H,2,6,8,10H2,(H,19,23)
InChIKeyBNVSAPOKQRFKGE-UHFFFAOYSA-N
MW400.42 g/mol
LogP2.07
Rot. Bonds5

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 55368689) has the molecular formula C18H16N4O5S and a molecular weight of 400.42 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID55368689
Molecular FormulaC18H16N4O5S
Molecular Weight400.42 g/mol
Exact Mass400.08
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CCCN1C(=O)c1ccco1)Nc1cccc2nsnc12
InChIInChI=1S/C18H16N4O5S/c23-15(19-11-4-1-5-12-16(11)21-28-20-12)10-27-18(25)13-6-2-8-22(13)17(24)14-7-3-9-26-14/h1,3-5,7,9,13H,2,6,8,10H2,(H,19,23)
InChIKeyBNVSAPOKQRFKGE-UHFFFAOYSA-N
XLogP2.07
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55368985
[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55943784
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944292
cis-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 7778043
3-[(2S)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]oxypropyl (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944214
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944759
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 55320868
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944359
[2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55368916
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 75478418
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55936791
[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55368981

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate (CID 55368689) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate is O=C(COC(=O)C1CCCN1C(=O)c1ccco1)Nc1cccc2nsnc12.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is BNVSAPOKQRFKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S/c23-15(19-11-4-1-5-12-16(11)21-28-20-12)10-27-18(25)13-6-2-8-22(13)17(24)14-7-3-9-26-14/h1,3-5,7,9,13H,2,6,8,10H2,(H,19,23).
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 400.42 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55368689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).