(6S,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(iodomethyl)-2-phenylimino-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one

C21H29IN2O2SSi — CID 122397275

IUPAC(6S,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(iodomethyl)-2-phenylimino-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2/C(=N/c3ccccc3)SC(CI)=C[C@H]12
InChIInChI=1S/C21H29IN2O2SSi/c1-14(26-28(5,6)21(2,3)4)18-17-12-16(13-22)27-20(24(17)19(18)25)23-15-10-8-7-9-11-15/h7-12,14,17-18H,13H2,1-6H3/b23-20-/t14-,17-,18-/m1/s1
InChIKeyFJOOBUPAKWPDDX-HUWIOEQCSA-N
MW528.53 g/mol
LogP5.98
Rot. Bonds5

About (6S,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(iodomethyl)-2-phenylimino-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one

(6S,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(iodomethyl)-2-phenylimino-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one (PubChem CID 122397275) has the molecular formula C21H29IN2O2SSi and a molecular weight of 528.53 g/mol. Its IUPAC name is (6S,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(iodomethyl)-2-phenylimino-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one.

Molecular Properties

Compound Name(6S,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(iodomethyl)-2-phenylimino-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one
PubChem CID122397275
Molecular FormulaC21H29IN2O2SSi
Molecular Weight528.53 g/mol
Exact Mass528.08
IUPAC Name(6S,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(iodomethyl)-2-phenylimino-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2/C(=N/c3ccccc3)SC(CI)=C[C@H]12
InChIInChI=1S/C21H29IN2O2SSi/c1-14(26-28(5,6)21(2,3)4)18-17-12-16(13-22)27-20(24(17)19(18)25)23-15-10-8-7-9-11-15/h7-12,14,17-18H,13H2,1-6H3/b23-20-/t14-,17-,18-/m1/s1
InChIKeyFJOOBUPAKWPDDX-HUWIOEQCSA-N
XLogP5.98
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-phenylimino-3-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 122397279
(4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-fluorophenyl)imino-4-(iodomethylidene)-3-thia-1-azabicyclo[4.2.0]octan-8-one
CID 132531778
(4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2-chlorophenyl)imino-4-(iodomethylidene)-3-thia-1-azabicyclo[4.2.0]octan-8-one
CID 132531773
(3R,4R)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxyazetidin-2-one
CID 155677974
(5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chlorophenyl)imino-4-(1-iodoethenyl)-4-pentyl-3-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 122397283
CID 135007556
CID 135007556
(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylethynyl)-1-prop-2-ynylazetidin-2-one
CID 102414598
(5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-(4-methylphenyl)imino-3-selena-1-azabicyclo[3.2.0]heptan-7-one
CID 135053654
(2S,2aR)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoselenazin-1-one
CID 11211631
(3S,4R)-4-benzylselanyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one
CID 11165439
(4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-diphenylphosphoryloxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 131719087
benzyl (4R,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-diphenylphosphoryloxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 67648894

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(iodomethyl)-2-phenylimino-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one?
The IUPAC name of (6S,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(iodomethyl)-2-phenylimino-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one (CID 122397275) is (6S,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(iodomethyl)-2-phenylimino-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one.
What is the SMILES notation for (6S,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(iodomethyl)-2-phenylimino-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one?
The canonical SMILES for (6S,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(iodomethyl)-2-phenylimino-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2/C(=N/c3ccccc3)SC(CI)=C[C@H]12.
What is the InChIKey of (6S,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(iodomethyl)-2-phenylimino-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one?
The InChIKey is FJOOBUPAKWPDDX-HUWIOEQCSA-N. The full InChI is InChI=1S/C21H29IN2O2SSi/c1-14(26-28(5,6)21(2,3)4)18-17-12-16(13-22)27-20(24(17)19(18)25)23-15-10-8-7-9-11-15/h7-12,14,17-18H,13H2,1-6H3/b23-20-/t14-,17-,18-/m1/s1.
What are the key properties of (6S,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(iodomethyl)-2-phenylimino-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one?
(6S,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(iodomethyl)-2-phenylimino-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one has a molecular weight of 528.53 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(iodomethyl)-2-phenylimino-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one is sourced from PubChem (CID 122397275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).