methyl 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]ethyl]benzoate

C22H23N3O5S — CID 55941686

IUPACmethyl 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C22H23N3O5S/c1-30-22(27)16-10-8-15(9-11-16)12-13-23-21(26)18-6-4-14-25(18)20-17-5-2-3-7-19(17)31(28,29)24-20/h2-3,5,7-11,18H,4,6,12-14H2,1H3,(H,23,26)/t18-/m0/s1
InChIKeyVPSQMHOSDIOYJD-SFHVURJKSA-N
MW441.51 g/mol
LogP1.75
Rot. Bonds5

About methyl 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]ethyl]benzoate

methyl 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]ethyl]benzoate (PubChem CID 55941686) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is methyl 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]ethyl]benzoate
PubChem CID55941686
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Namemethyl 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C22H23N3O5S/c1-30-22(27)16-10-8-15(9-11-16)12-13-23-21(26)18-6-4-14-25(18)20-17-5-2-3-7-19(17)31(28,29)24-20/h2-3,5,7-11,18H,4,6,12-14H2,1H3,(H,23,26)/t18-/m0/s1
InChIKeyVPSQMHOSDIOYJD-SFHVURJKSA-N
XLogP1.75
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]ethyl]benzoate with MolForge

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Related Compounds

N-(2-aminoethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 119383070
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 55934915
(2S)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 41367928
3-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 119350913
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide
CID 31425010
(2S)-N-(2-anilino-2-oxoethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 55991363
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119446150
butyl 4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]benzoate
CID 29204382
(2S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 11937744
(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-2-phenylpropyl]piperidine-2-carboxamide
CID 9089978
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide
CID 55938275
(2R)-N-[2-(cyclopropylamino)-2-oxoethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxamide
CID 8963894

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]ethyl]benzoate (CID 55941686) is methyl 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc(CCNC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of methyl 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]ethyl]benzoate?
The InChIKey is VPSQMHOSDIOYJD-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-30-22(27)16-10-8-15(9-11-16)12-13-23-21(26)18-6-4-14-25(18)20-17-5-2-3-7-19(17)31(28,29)24-20/h2-3,5,7-11,18H,4,6,12-14H2,1H3,(H,23,26)/t18-/m0/s1.
What are the key properties of methyl 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]ethyl]benzoate?
methyl 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]ethyl]benzoate has a molecular weight of 441.51 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 55941686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).