ethyl (E)-3-[4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate

C23H23N3O5S — CID 27902692

IUPACethyl (E)-3-[4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C23H23N3O5S/c1-2-31-21(27)14-11-16-9-12-17(13-10-16)24-23(28)19-7-5-15-26(19)22-18-6-3-4-8-20(18)32(29,30)25-22/h3-4,6,8-14,19H,2,5,7,15H2,1H3,(H,24,28)/b14-11+/t19-/m0/s1
InChIKeyKVJDVXYTISNEDF-VUVZNRFTSA-N
MW453.52 g/mol
LogP2.81
Rot. Bonds5

About ethyl (E)-3-[4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate (PubChem CID 27902692) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate
PubChem CID27902692
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Nameethyl (E)-3-[4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C23H23N3O5S/c1-2-31-21(27)14-11-16-9-12-17(13-10-16)24-23(28)19-7-5-15-26(19)22-18-6-3-4-8-20(18)32(29,30)25-22/h3-4,6,8-14,19H,2,5,7,15H2,1H3,(H,24,28)/b14-11+/t19-/m0/s1
InChIKeyKVJDVXYTISNEDF-VUVZNRFTSA-N
XLogP2.81
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 9042078
butyl 4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]benzoate
CID 29204382
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]pyrrolidine-2-carboxamide
CID 55935415
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-2-carboxamide
CID 9210893
(2S)-N-(2-anilino-2-oxoethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 55991363
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 55938281
N-(2-aminoethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 119383070
ethyl 3-[4-[[1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate
CID 55759244
(2S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 11937744
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-2-carboxamide
CID 55942486
3-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 119350913
[2-(4-fluoroanilino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
CID 40942785

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate (CID 27902692) is ethyl (E)-3-[4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate?
The InChIKey is KVJDVXYTISNEDF-VUVZNRFTSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-2-31-21(27)14-11-16-9-12-17(13-10-16)24-23(28)19-7-5-15-26(19)22-18-6-3-4-8-20(18)32(29,30)25-22/h3-4,6,8-14,19H,2,5,7,15H2,1H3,(H,24,28)/b14-11+/t19-/m0/s1.
What are the key properties of ethyl (E)-3-[4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate has a molecular weight of 453.52 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 27902692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).