(4S,5R,6S)-3-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylimidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C23H33N3O5SSi — CID 20611231

IUPAC(4S,5R,6S)-3-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylimidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCc1nc(CO[Si](C)(C)C(C)(C)C)c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn12
InChIInChI=1S/C23H33N3O5SSi/c1-11-16(19(22(29)30)26-18(11)17(12(2)27)20(26)28)15-9-25-13(3)24-14(21(25)32-15)10-31-33(7,8)23(4,5)6/h9,11-12,17-18,27H,10H2,1-8H3,(H,29,30)/t11-,12+,17+,18+/m0/s1
InChIKeyFTTIBYGONIULON-PCHOHSICSA-N
MW491.69 g/mol
LogP3.88
Rot. Bonds6

About (4S,5R,6S)-3-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylimidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S,5R,6S)-3-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylimidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 20611231) has the molecular formula C23H33N3O5SSi and a molecular weight of 491.69 g/mol. Its IUPAC name is (4S,5R,6S)-3-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylimidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6S)-3-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylimidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID20611231
Molecular FormulaC23H33N3O5SSi
Molecular Weight491.69 g/mol
Exact Mass491.19
IUPAC Name(4S,5R,6S)-3-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylimidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCc1nc(CO[Si](C)(C)C(C)(C)C)c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn12
InChIInChI=1S/C23H33N3O5SSi/c1-11-16(19(22(29)30)26-18(11)17(12(2)27)20(26)28)15-9-25-13(3)24-14(21(25)32-15)10-31-33(7,8)23(4,5)6/h9,11-12,17-18,27H,10H2,1-8H3,(H,29,30)/t11-,12+,17+,18+/m0/s1
InChIKeyFTTIBYGONIULON-PCHOHSICSA-N
XLogP3.88
TPSA104.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.69
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,5R,6S)-3-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylimidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methyl-7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20611322
(4S,5R,6S)-3-(5-chloro-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20611211
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methylsulfinyl-7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20611100
(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methyl-7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70173063
cyclohexyloxycarbonyloxymethyl (4S,5R,6S)-3-(7-acetyl-5-methylimidazo[5,1-b][1,3]thiazol-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23388022
(4S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20698606
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(6-methylpyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20802772
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(pyridin-2-ylmethylsulfanyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20612241
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(pyrimidine-5-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20802779
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[2-hydroxyethyl(methyl)sulfamoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20611116
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(1,3-thiazole-5-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20802785
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(7-pyridin-4-ylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20612245

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-3-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylimidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4S,5R,6S)-3-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylimidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 20611231) is (4S,5R,6S)-3-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylimidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6S)-3-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylimidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4S,5R,6S)-3-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylimidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is Cc1nc(CO[Si](C)(C)C(C)(C)C)c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn12.
What is the InChIKey of (4S,5R,6S)-3-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylimidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is FTTIBYGONIULON-PCHOHSICSA-N. The full InChI is InChI=1S/C23H33N3O5SSi/c1-11-16(19(22(29)30)26-18(11)17(12(2)27)20(26)28)15-9-25-13(3)24-14(21(25)32-15)10-31-33(7,8)23(4,5)6/h9,11-12,17-18,27H,10H2,1-8H3,(H,29,30)/t11-,12+,17+,18+/m0/s1.
What are the key properties of (4S,5R,6S)-3-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylimidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4S,5R,6S)-3-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylimidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 491.69 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-3-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylimidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 20611231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).