[(2S,3S)-3-[3-imino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-4-oxoazetidin-2-yl]methyl 4-methylbenzenesulfonate

C21H25N5O7S2 — CID 158952784

IUPAC[(2S,3S)-3-[3-imino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-4-oxoazetidin-2-yl]methyl 4-methylbenzenesulfonate
SMILES[H]/N=C(/C(=O)C[C@@H]1C(=O)N[C@@H]1COS(=O)(=O)c1ccc(C)cc1)c1nsc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H25N5O7S2/c1-11-5-7-12(8-6-11)35(30,31)32-10-14-13(18(28)23-14)9-15(27)16(22)17-24-19(34-26-17)25-20(29)33-21(2,3)4/h5-8,13-14,22H,9-10H2,1-4H3,(H,23,28)(H,24,25,26,29)/b22-16-/t13-,14+/m0/s1
InChIKeyBKUBLILCCGVPPA-JDMHVSFJSA-N
MW523.59 g/mol
LogP2.04
Rot. Bonds9

About [(2S,3S)-3-[3-imino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-4-oxoazetidin-2-yl]methyl 4-methylbenzenesulfonate

[(2S,3S)-3-[3-imino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-4-oxoazetidin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 158952784) has the molecular formula C21H25N5O7S2 and a molecular weight of 523.59 g/mol. Its IUPAC name is [(2S,3S)-3-[3-imino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-4-oxoazetidin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S)-3-[3-imino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-4-oxoazetidin-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID158952784
Molecular FormulaC21H25N5O7S2
Molecular Weight523.59 g/mol
Exact Mass523.12
IUPAC Name[(2S,3S)-3-[3-imino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-4-oxoazetidin-2-yl]methyl 4-methylbenzenesulfonate
SMILES[H]/N=C(/C(=O)C[C@@H]1C(=O)N[C@@H]1COS(=O)(=O)c1ccc(C)cc1)c1nsc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H25N5O7S2/c1-11-5-7-12(8-6-11)35(30,31)32-10-14-13(18(28)23-14)9-15(27)16(22)17-24-19(34-26-17)25-20(29)33-21(2,3)4/h5-8,13-14,22H,9-10H2,1-4H3,(H,23,28)(H,24,25,26,29)/b22-16-/t13-,14+/m0/s1
InChIKeyBKUBLILCCGVPPA-JDMHVSFJSA-N
XLogP2.04
TPSA177.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S,3S)-3-[3-imino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-4-oxoazetidin-2-yl]methyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetate
CID 89252690
[5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 87372698
tert-butyl 3-[[(2S,3S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxoazetidin-3-yl]amino]-3-oxo-2-phenylpropanoate
CID 88772238
tert-butyl N-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]carbamate
CID 68743050
tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyacetate
CID 172950354
[1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 89368645
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
tert-butyl 2-(hydroxymethyl)-5-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86691871
[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]methyl 4-methylbenzenesulfonate
CID 167462949
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate
CID 133053457
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
CID 165437721

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[3-imino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-4-oxoazetidin-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S)-3-[3-imino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-4-oxoazetidin-2-yl]methyl 4-methylbenzenesulfonate (CID 158952784) is [(2S,3S)-3-[3-imino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-4-oxoazetidin-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S)-3-[3-imino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-4-oxoazetidin-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S)-3-[3-imino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-4-oxoazetidin-2-yl]methyl 4-methylbenzenesulfonate is [H]/N=C(/C(=O)C[C@@H]1C(=O)N[C@@H]1COS(=O)(=O)c1ccc(C)cc1)c1nsc(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of [(2S,3S)-3-[3-imino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-4-oxoazetidin-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is BKUBLILCCGVPPA-JDMHVSFJSA-N. The full InChI is InChI=1S/C21H25N5O7S2/c1-11-5-7-12(8-6-11)35(30,31)32-10-14-13(18(28)23-14)9-15(27)16(22)17-24-19(34-26-17)25-20(29)33-21(2,3)4/h5-8,13-14,22H,9-10H2,1-4H3,(H,23,28)(H,24,25,26,29)/b22-16-/t13-,14+/m0/s1.
What are the key properties of [(2S,3S)-3-[3-imino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-4-oxoazetidin-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,3S)-3-[3-imino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-4-oxoazetidin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 523.59 g/mol, XLogP of 2.04, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[3-imino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-4-oxoazetidin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 158952784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).