(4-nitrophenyl)methyl (4S,5R,6S)-3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;trifluoromethanesulfonate

C32H41F3N4O10S3Si — CID 131737425

About (4-nitrophenyl)methyl (4S,5R,6S)-3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;trifluoromethanesulfonate

(4-nitrophenyl)methyl (4S,5R,6S)-3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;trifluoromethanesulfonate (PubChem CID 131737425) has the molecular formula C32H41F3N4O10S3Si and a molecular weight of 822.98 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4S,5R,6S)-3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (4S,5R,6S)-3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;trifluoromethanesulfonate
• PubChem CID: 131737425
• Molecular Formula: C32H41F3N4O10S3Si
• Molecular Weight: 822.98 g/mol
• Exact Mass: 822.17
• IUPAC Name: (4-nitrophenyl)methyl (4S,5R,6S)-3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;trifluoromethanesulfonate
• SMILES: CSc1c2sc(C3=C(C(=O)OCc4ccc([N+](=O)[O-])cc4)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1CCO[Si](C)(C)C(C)(C)C.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C31H41N4O7S2Si.CHF3O3S/c1-18-23(22-15-33-17-32(28(43-6)29(33)44-22)13-14-42-45(7,8)31(3,4)5)26(34-25(18)24(19(2)36)27(34)37)30(38)41-16-20-9-11-21(12-10-20)35(39)40;2-1(3,4)8(5,6)7/h9-12,15,17-19,24-25,36H,13-14,16H2,1-8H3;(H,5,6,7)/q+1;/p-1/t18-,19+,24+,25+;/m0./s1
• InChIKey: MTINQEAISPHUCH-UJJKLMTHSA-M
• XLogP: 5.30
• TPSA: 184.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.98
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (4S,5R,6S)-3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;trifluoromethanesulfonate?

The IUPAC name of (4-nitrophenyl)methyl (4S,5R,6S)-3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;trifluoromethanesulfonate (CID 131737425) is (4-nitrophenyl)methyl (4S,5R,6S)-3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;trifluoromethanesulfonate.

What is the SMILES notation for (4-nitrophenyl)methyl (4S,5R,6S)-3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;trifluoromethanesulfonate?

The canonical SMILES for (4-nitrophenyl)methyl (4S,5R,6S)-3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;trifluoromethanesulfonate is CSc1c2sc(C3=C(C(=O)OCc4ccc([N+](=O)[O-])cc4)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1CCO[Si](C)(C)C(C)(C)C.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of (4-nitrophenyl)methyl (4S,5R,6S)-3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;trifluoromethanesulfonate?

The InChIKey is MTINQEAISPHUCH-UJJKLMTHSA-M. The full InChI is InChI=1S/C31H41N4O7S2Si.CHF3O3S/c1-18-23(22-15-33-17-32(28(43-6)29(33)44-22)13-14-42-45(7,8)31(3,4)5)26(34-25(18)24(19(2)36)27(34)37)30(38)41-16-20-9-11-21(12-10-20)35(39)40;2-1(3,4)8(5,6)7/h9-12,15,17-19,24-25,36H,13-14,16H2,1-8H3;(H,5,6,7)/q+1;/p-1/t18-,19+,24+,25+;/m0./s1.

What are the key properties of (4-nitrophenyl)methyl (4S,5R,6S)-3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;trifluoromethanesulfonate?

(4-nitrophenyl)methyl (4S,5R,6S)-3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;trifluoromethanesulfonate has a molecular weight of 822.98 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (4S,5R,6S)-3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 131737425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).