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

C23H25N3O5S — CID 29204382

IUPACbutyl 4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C23H25N3O5S/c1-2-3-15-31-23(28)16-10-12-17(13-11-16)24-22(27)19-8-6-14-26(19)21-18-7-4-5-9-20(18)32(29,30)25-21/h4-5,7,9-13,19H,2-3,6,8,14-15H2,1H3,(H,24,27)/t19-/m0/s1
InChIKeyFZAXXEUKUXNCBJ-IBGZPJMESA-N
MW455.54 g/mol
LogP3.20
Rot. Bonds6

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

butyl 4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]benzoate (PubChem CID 29204382) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is butyl 4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]benzoate
PubChem CID29204382
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Namebutyl 4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C23H25N3O5S/c1-2-3-15-31-23(28)16-10-12-17(13-11-16)24-22(27)19-8-6-14-26(19)21-18-7-4-5-9-20(18)32(29,30)25-21/h4-5,7,9-13,19H,2-3,6,8,14-15H2,1H3,(H,24,27)/t19-/m0/s1
InChIKeyFZAXXEUKUXNCBJ-IBGZPJMESA-N
XLogP3.20
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 9042078
ethyl (E)-3-[4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate
CID 27902692
(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
methyl 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]ethyl]benzoate
CID 55941686
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 55938281
1-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-3-pentylthiourea
CID 9187815
(2S)-N-(2-anilino-2-oxoethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 55991363
(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
[2-(4-fluoroanilino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
CID 40942785
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 55938853

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]benzoate?
The IUPAC name of butyl 4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]benzoate (CID 29204382) is butyl 4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]benzoate?
The canonical SMILES for butyl 4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of butyl 4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]benzoate?
The InChIKey is FZAXXEUKUXNCBJ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-2-3-15-31-23(28)16-10-12-17(13-11-16)24-22(27)19-8-6-14-26(19)21-18-7-4-5-9-20(18)32(29,30)25-21/h4-5,7,9-13,19H,2-3,6,8,14-15H2,1H3,(H,24,27)/t19-/m0/s1.
What are the key properties of butyl 4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]benzoate?
butyl 4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]benzoate has a molecular weight of 455.54 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 29204382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).