(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

C26H38ClIN2O2SSi — CID 122397283

IUPAC(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
SMILESC=C(I)C1(CCCCC)S/C(=N\c2cccc(Cl)c2)N2C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]21
InChIInChI=1S/C26H38ClIN2O2SSi/c1-9-10-11-15-26(18(3)28)22-21(17(2)32-34(7,8)25(4,5)6)23(31)30(22)24(33-26)29-20-14-12-13-19(27)16-20/h12-14,16-17,21-22H,3,9-11,15H2,1-2,4-8H3/b29-24-/t17-,21-,22+,26?/m1/s1
InChIKeyZOGIUFQPTDPULJ-VBSSJUFMSA-N
MW633.11 g/mol
LogP8.58
Rot. Bonds9

About (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

(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 (PubChem CID 122397283) has the molecular formula C26H38ClIN2O2SSi and a molecular weight of 633.11 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122397283
Molecular FormulaC26H38ClIN2O2SSi
Molecular Weight633.11 g/mol
Exact Mass632.12
IUPAC Name(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
SMILESC=C(I)C1(CCCCC)S/C(=N\c2cccc(Cl)c2)N2C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]21
InChIInChI=1S/C26H38ClIN2O2SSi/c1-9-10-11-15-26(18(3)28)22-21(17(2)32-34(7,8)25(4,5)6)23(31)30(22)24(33-26)29-20-14-12-13-19(27)16-20/h12-14,16-17,21-22H,3,9-11,15H2,1-2,4-8H3/b29-24-/t17-,21-,22+,26?/m1/s1
InChIKeyZOGIUFQPTDPULJ-VBSSJUFMSA-N
XLogP8.58
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.11
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
(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
(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
(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
(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
(3R,4R)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxyazetidin-2-one
CID 155677974
CID 135007556
CID 135007556
5-[tert-butyl(dimethyl)silyl]oxy-N'-(3-chlorophenyl)-N-hydroxypentanimidamide
CID 141473363
2-[(5S)-2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 7324032
(4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22851424
O-[(4-nitrophenyl)methyl] (5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate
CID 139885432
(5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67684120

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(I)C1(CCCCC)S/C(=N\c2cccc(Cl)c2)N2C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]21.
What is the InChIKey of (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?
The InChIKey is ZOGIUFQPTDPULJ-VBSSJUFMSA-N. The full InChI is InChI=1S/C26H38ClIN2O2SSi/c1-9-10-11-15-26(18(3)28)22-21(17(2)32-34(7,8)25(4,5)6)23(31)30(22)24(33-26)29-20-14-12-13-19(27)16-20/h12-14,16-17,21-22H,3,9-11,15H2,1-2,4-8H3/b29-24-/t17-,21-,22+,26?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 633.11 g/mol, XLogP of 8.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122397283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).